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CHEMDIV-ZINC04911578

 MMsINC code: MMs00964918
Type: Neutral
Formula: C27H27N3O2
SMILES:   O(C)c1ccc(cc1)CNC(=O)c1cc(nc2c1cccc2)Nc1ccc(cc1)C(C)C
InChI:   InChI=1/C27H27N3O2/c1-18(2)20-10-12-21(13-11-20)29-26-16-24(23-6-4-5-7-25(23)30-26)27(31)28-17-19-8-14-22(32-3)15-9-19/h4-16,18H,17H2,1-3H3,(H,28,31)(H,29,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=115.887 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 425.532 g/mol  logS: -7.37377  SlogP: 6.3068  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0334436  Sterimol/B1: 3.14071  Sterimol/B2: 3.37239  Sterimol/B3: 4.35288
  Sterimol/B4: 11.0314  Sterimol/L: 20.1666 
 
 Surface and Volume Properties
  Accessible surface: 758.544  Positive charged surface: 490.302  Negative charged surface: 263.107  Volume: 429.625
  Hydrophobic surface: 633.902  Hydrophilic surface: 124.642
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.