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CHEMBRIDGE-ZINC01058421

 MMsINC code: MMs00655417
Type: Neutral
Formula: C27H29N3O3
SMILES:   O(CC(=O)Nc1ccccc1N1CCN(CC1)C(=O)c1ccccc1)c1ccc(cc1C)C
InChI:   InChI=1/C27H29N3O3/c1-20-12-13-25(21(2)18-20)33-19-26(31)28-23-10-6-7-11-24(23)29-14-16-30(17-15-29)27(32)22-8-4-3-5-9-22/h3-13,18H,14-17,19H2,1-2H3,(H,28,31)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=212.317 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 443.547 g/mol  logS: -5.97681  SlogP: 4.28334  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.071929  Sterimol/B1: 2.45689  Sterimol/B2: 3.96524  Sterimol/B3: 4.88431
  Sterimol/B4: 10.7216  Sterimol/L: 20.1341 
 
 Surface and Volume Properties
  Accessible surface: 777.53  Positive charged surface: 494.091  Negative charged surface: 283.439  Volume: 441.625
  Hydrophobic surface: 699.518  Hydrophilic surface: 78.012
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.