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CHEMBRIDGE-ZINC01068611

 MMsINC code: MMs00657590
Type: Neutral
Formula: C27H29N3O2
SMILES:   O=C(N1CCN(CC1)c1ccc(NC(=O)c2ccc(cc2)C(C)C)cc1)c1ccccc1
InChI:   InChI=1/C27H29N3O2/c1-20(2)21-8-10-22(11-9-21)26(31)28-24-12-14-25(15-13-24)29-16-18-30(19-17-29)27(32)23-6-4-3-5-7-23/h3-15,20H,16-19H2,1-2H3,(H,28,31)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=205.041 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 427.548 g/mol  logS: -6.76996  SlogP: 5.0247  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.037133  Sterimol/B1: 3.78113  Sterimol/B2: 4.09437  Sterimol/B3: 4.37025
  Sterimol/B4: 5.74192  Sterimol/L: 23.096 
 
 Surface and Volume Properties
  Accessible surface: 753.411  Positive charged surface: 472.044  Negative charged surface: 281.367  Volume: 431.625
  Hydrophobic surface: 627.964  Hydrophilic surface: 125.447
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.