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CHEMBRIDGE-ZINC02223480

 MMsINC code: MMs00704799
Type: Neutral
Formula: C20H25N7S
SMILES:   S=C(\N=C(\Nc1nc(cc(n1)C)C)/NCCc1c2c([nH]c1)cccc2)NCC
InChI:   InChI=1/C20H25N7S/c1-4-21-20(28)27-18(26-19-24-13(2)11-14(3)25-19)22-10-9-15-12-23-17-8-6-5-7-16(15)17/h5-8,11-12,23H,4,9-10H2,1-3H3,(H3,21,22,24,25,26,27,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=21.8681 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.535 g/mol  logS: -5.56431  SlogP: 3.06931  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0813281  Sterimol/B1: 2.53384  Sterimol/B2: 3.95011  Sterimol/B3: 5.13463
  Sterimol/B4: 12.5285  Sterimol/L: 16.8838 
 
 Surface and Volume Properties
  Accessible surface: 719.647  Positive charged surface: 468.134  Negative charged surface: 246.614  Volume: 384.75
  Hydrophobic surface: 530.857  Hydrophilic surface: 188.79
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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.