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ANALYTICONDISCOVERY-ZINC04277818

 MMsINC code: MMs00035354
Type: Neutral
Formula: C25H35N3O6
SMILES:   O(C)c1ccc(cc1)CC(NC(=O)C1N(CCN(C1)C(=O)C)C(=O)C1CCCCC1)C(OC)
=O
InChI:   InChI=1/C25H35N3O6/c1-17(29)27-13-14-28(24(31)19-7-5-4-6-8-19)22(16-27)23(30)26-21(25(32)34-3)15-18-9-11-20(33-2)12-10-18/h9-12,19,21-22H,4-8,13-16H2,1-3H3,(H,26,30)/t21-,22+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=164.314 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 473.57 g/mol  logS: -4.19491  SlogP: 1.53507  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0581755  Sterimol/B1: 2.33801  Sterimol/B2: 3.29983  Sterimol/B3: 3.96333
  Sterimol/B4: 13.7967  Sterimol/L: 18.9145 
 
 Surface and Volume Properties
  Accessible surface: 755.461  Positive charged surface: 580.559  Negative charged surface: 174.902  Volume: 456
  Hydrophobic surface: 661.151  Hydrophilic surface: 94.31
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.