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PUBCHEM-ZINC06257270

 MMsINC code: MMs03642894
Type: Neutral
Formula: C20H24N6O
SMILES:   O=CC(Nc1nc(N(Cc2ccccc2)C)c2ncn(c2n1)C(C)C)C=C
InChI:   InChI=1/C20H24N6O/c1-5-16(12-27)22-20-23-18(25(4)11-15-9-7-6-8-10-15)17-19(24-20)26(13-21-17)14(2)3/h5-10,12-14,16H,1,11H2,2-4H3,(H,22,23,24)/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.227 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 364.453 g/mol  logS: -4.95392  SlogP: 3.5709  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.111887  Sterimol/B1: 2.91275  Sterimol/B2: 3.30035  Sterimol/B3: 4.99621
  Sterimol/B4: 9.56914  Sterimol/L: 16.4717 
 
 Surface and Volume Properties
  Accessible surface: 662.503  Positive charged surface: 444.806  Negative charged surface: 217.697  Volume: 365.625
  Hydrophobic surface: 467.213  Hydrophilic surface: 195.29
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.