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PUBCHEM-ZINC04754258

 MMsINC code: MMs03166417
Type: Neutral
Formula: C25H25N3O
SMILES:   O=C(NCCc1ccccc1)CC(c1ccccc1)c1n2c(nc1)C(=CC=C2)C
InChI:   InChI=1/C25H25N3O/c1-19-9-8-16-28-23(18-27-25(19)28)22(21-12-6-3-7-13-21)17-24(29)26-15-14-20-10-4-2-5-11-20/h2-13,16,18,22H,14-15,17H2,1H3,(H,26,29)/t22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.0344 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.495 g/mol  logS: -4.34694  SlogP: 4.65157  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0772873  Sterimol/B1: 2.49884  Sterimol/B2: 3.02499  Sterimol/B3: 5.711
  Sterimol/B4: 8.43092  Sterimol/L: 20.5179 
 
 Surface and Volume Properties
  Accessible surface: 699.292  Positive charged surface: 435.192  Negative charged surface: 264.099  Volume: 393.375
  Hydrophobic surface: 648.699  Hydrophilic surface: 50.593
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.