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CHEMDIV-ZINC04789090

 MMsINC code: MMs00955240
Type: Neutral
Formula: C25H27N3O3
SMILES:   O(C)c1cc(ccc1)CNC(=O)C=1c2c(n(c3c2cccc3)C)C(=O)N(C=1)CC(C)C
InChI:   InChI=1/C25H27N3O3/c1-16(2)14-28-15-20(24(29)26-13-17-8-7-9-18(12-17)31-4)22-19-10-5-6-11-21(19)27(3)23(22)25(28)30/h5-12,15-16H,13-14H2,1-4H3,(H,26,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.197 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.509 g/mol  logS: -4.88801  SlogP: 4.5816  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0614004  Sterimol/B1: 2.01728  Sterimol/B2: 3.88292  Sterimol/B3: 4.28189
  Sterimol/B4: 11.9559  Sterimol/L: 17.8035 
 
 Surface and Volume Properties
  Accessible surface: 706.838  Positive charged surface: 478.278  Negative charged surface: 223.055  Volume: 412.125
  Hydrophobic surface: 603.29  Hydrophilic surface: 103.548
 
 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.