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ANALYTICONDISCOVERY-ZINC04277821

 MMsINC code: MMs00035357
Type: Neutral
Formula: C30H38N4O6
SMILES:   O(C)c1ccc(cc1)CC(NC(=O)C1N(CCN(C1)C(=O)Nc1ccccc1)C(=O)C1CCCC
C1)C(OC)=O
InChI:   InChI=1/C30H38N4O6/c1-39-24-15-13-21(14-16-24)19-25(29(37)40-2)32-27(35)26-20-33(30(38)31-23-11-7-4-8-12-23)17-18-34(26)28(36)22-9-5-3-6-10-22/h4,7-8,11-16,22,25-26H,3,5-6,9-10,17-20H2,1-2H3,(H,31,38)(H,32,35)/t25-,26+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=183.718 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 550.656 g/mol  logS: -5.85263  SlogP: 3.22067  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0757136  Sterimol/B1: 2.37833  Sterimol/B2: 2.52506  Sterimol/B3: 5.16757
  Sterimol/B4: 13.2621  Sterimol/L: 17.6811 
 
 Surface and Volume Properties
  Accessible surface: 868.938  Positive charged surface: 644.082  Negative charged surface: 224.857  Volume: 526.75
  Hydrophobic surface: 778.041  Hydrophilic surface: 90.897
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.