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PUBCHEM-ZINC05824584

 MMsINC code: MMs03402020
Type: Neutral
Formula: C20H24N6O
SMILES:   O=C(N/C(=N\CCc1c2c([nH]c1)cccc2)/Nc1nc(cc(n1)C)C)CC
InChI:   InChI=1/C20H24N6O/c1-4-18(27)25-19(26-20-23-13(2)11-14(3)24-20)21-10-9-15-12-22-17-8-6-5-7-16(15)17/h5-8,11-12,22H,4,9-10H2,1-3H3,(H2,21,23,24,25,26,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=26.4827 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 364.453 g/mol  logS: -4.37005  SlogP: 3.11151  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0438095  Sterimol/B1: 1.969  Sterimol/B2: 2.98255  Sterimol/B3: 3.60277
  Sterimol/B4: 11.659  Sterimol/L: 16.108 
 
 Surface and Volume Properties
  Accessible surface: 667.731  Positive charged surface: 446.208  Negative charged surface: 217.239  Volume: 361.75
  Hydrophobic surface: 527.029  Hydrophilic surface: 140.702
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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.