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ANALYTICONDISCOVERY-ZINC05414912

 MMsINC code: MMs00037081
Type: Neutral
Formula: C27H35N3O5
SMILES:   O(C)c1ccccc1CNC(=O)CC1CCN(CC1CC)C(=O)Nc1cc(ccc1)C(OCC)=O
InChI:   InChI=1/C27H35N3O5/c1-4-19-18-30(27(33)29-23-11-8-10-21(15-23)26(32)35-5-2)14-13-20(19)16-25(31)28-17-22-9-6-7-12-24(22)34-3/h6-12,15,19-20H,4-5,13-14,16-18H2,1-3H3,(H,28,31)(H,29,33)/t19-,20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.5568 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 481.593 g/mol  logS: -5.24961  SlogP: 4.7248  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0384672  Sterimol/B1: 2.2917  Sterimol/B2: 2.5355  Sterimol/B3: 5.69623
  Sterimol/B4: 8.86055  Sterimol/L: 25.1043 
 
 Surface and Volume Properties
  Accessible surface: 840.981  Positive charged surface: 598.657  Negative charged surface: 242.324  Volume: 478
  Hydrophobic surface: 687.979  Hydrophilic surface: 153.002
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.