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NCID-ZINC04758983

 MMsINC code: MMs02401079
Type: Neutral
Formula: C20H22N6O
SMILES:   O=C(Nc1ccc(cc1)C1=NC(CN1)C)Nc1ccc(cc1)C=1NCCN=1
InChI:   InChI=1/C20H22N6O/c1-13-12-23-19(24-13)15-4-8-17(9-5-15)26-20(27)25-16-6-2-14(3-7-16)18-21-10-11-22-18/h2-9,13H,10-12H2,1H3,(H,21,22)(H,23,24)(H2,25,26,27)/t13-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.522 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 362.437 g/mol  logS: -4.35874  SlogP: 2.4187  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.016017  Sterimol/B1: 2.31351  Sterimol/B2: 2.73563  Sterimol/B3: 3.43487
  Sterimol/B4: 7.86061  Sterimol/L: 21.1027 
 
 Surface and Volume Properties
  Accessible surface: 656.989  Positive charged surface: 474.001  Negative charged surface: 182.988  Volume: 350.625
  Hydrophobic surface: 469.703  Hydrophilic surface: 187.286
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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.