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CHEMDIV-ZINC04788349

 MMsINC code: MMs00954943
Type: Neutral
Formula: C25H27N3O3
SMILES:   O(C)c1ccccc1CNC(=O)C=1c2c(n(c3c2cccc3)C)C(=O)N(C=1)CC(C)C
InChI:   InChI=1/C25H27N3O3/c1-16(2)14-28-15-19(24(29)26-13-17-9-5-8-12-21(17)31-4)22-18-10-6-7-11-20(18)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)=103.305 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: 0.107688  Sterimol/B1: 3.43841  Sterimol/B2: 3.49075  Sterimol/B3: 6.17361
  Sterimol/B4: 10.9175  Sterimol/L: 16.7188 
 
 Surface and Volume Properties
  Accessible surface: 710.771  Positive charged surface: 481.956  Negative charged surface: 222.668  Volume: 409
  Hydrophobic surface: 621.637  Hydrophilic surface: 89.134
 
 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.