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CHEMDIV-ZINC06753129

 MMsINC code: MMs01016299
Type: Neutral
Formula: C25H25N3O2
SMILES:   O(CCCn1c2c(nc1CNC(=O)c1ccccc1)cccc2)c1cc(ccc1)C
InChI:   InChI=1/C25H25N3O2/c1-19-9-7-12-21(17-19)30-16-8-15-28-23-14-6-5-13-22(23)27-24(28)18-26-25(29)20-10-3-2-4-11-20/h2-7,9-14,17H,8,15-16,18H2,1H3,(H,26,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.2914 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.494 g/mol  logS: -5.96485  SlogP: 5.27662  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.138297  Sterimol/B1: 2.8715  Sterimol/B2: 5.05724  Sterimol/B3: 5.69366
  Sterimol/B4: 9.51526  Sterimol/L: 17.2954 
 
 Surface and Volume Properties
  Accessible surface: 728.513  Positive charged surface: 423.653  Negative charged surface: 304.861  Volume: 402.125
  Hydrophobic surface: 655.366  Hydrophilic surface: 73.147
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.