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CHEMSTAR-ZINC00738448

 MMsINC code: MMs01076444
Type: Tautomer
Formula: C31H29N3O2
SMILES:   O=C(N1CCN(CC1)c1ccc(NC(=O)C(c2ccccc2)c2ccccc2)cc1)c1ccccc1
InChI:   InChI=1/C31H29N3O2/c35-30(29(24-10-4-1-5-11-24)25-12-6-2-7-13-25)32-27-16-18-28(19-17-27)33-20-22-34(23-21-33)31(36)26-14-8-3-9-15-26/h1-19,29H,20-23H2,(H,32,35)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=244.264 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 475.592 g/mol  logS: -6.96953  SlogP: 5.4196  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.047321  Sterimol/B1: 2.38917  Sterimol/B2: 3.38131  Sterimol/B3: 5.09443
  Sterimol/B4: 9.16357  Sterimol/L: 20.8697 
 
 Surface and Volume Properties
  Accessible surface: 793.871  Positive charged surface: 481.647  Negative charged surface: 312.224  Volume: 474.25
  Hydrophobic surface: 721.551  Hydrophilic surface: 72.32
 
 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: 0
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Parent related molecule:


MMs01076443
CHEMSTAR-ZINC00738448