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NCID-ZINC01649408

 MMsINC code: MMs02289416
Type: Neutral
Formula: C19H18N4O
SMILES:   Oc1n(nc(-c2ccccc2)c1Cc1ccccc1)C=1NCCN=1
InChI:   InChI=1/C19H18N4O/c24-18-16(13-14-7-3-1-4-8-14)17(15-9-5-2-6-10-15)22-23(18)19-20-11-12-21-19/h1-10,24H,11-13H2,(H,20,21)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=118.765 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 318.38 g/mol  logS: -4.33449  SlogP: 2.65377  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.140392  Sterimol/B1: 2.23126  Sterimol/B2: 2.9102  Sterimol/B3: 5.28211
  Sterimol/B4: 9.16285  Sterimol/L: 13.6252 
 
 Surface and Volume Properties
  Accessible surface: 569.312  Positive charged surface: 380.63  Negative charged surface: 188.682  Volume: 313.5
  Hydrophobic surface: 461.003  Hydrophilic surface: 108.309
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.