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CHEMBRIDGE-ZINC02346633

MMsINC code: MMs00707821

Type: Neutral
Formula: C20H18N4O
SMILES:   O=C1CC(Cc2nc(nc(Nc3ccccc3)c12)N)c1ccccc1
InChI:   InChI=1/C20H18N4O/c21-20-23-16-11-14(13-7-3-1-4-8-13)12-17(25)18(16)19(24-20)22-15-9-5-2-6-10-15/h1-10,14H,11-12H2,(H3,21,22,23,24)/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=49.7484 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 330.391 g/mol  logS: -4.76949  SlogP: 3.71507  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0484351  Sterimol/B1: 3.59242  Sterimol/B2: 3.84302  Sterimol/B3: 3.86015
  Sterimol/B4: 6.07524  Sterimol/L: 18.4775 
 
 Surface and Volume Properties
  Accessible surface: 583.196  Positive charged surface: 360.192  Negative charged surface: 223.005  Volume: 315.75
  Hydrophobic surface: 442.829  Hydrophilic surface: 140.367
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.