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ENAMINE-ZINC03337134

 MMsINC code: MMs01380605
Type: Neutral
Formula: C21H20N6O
SMILES:   O=C(Nc1cc(ccc1)-c1n2CCCCCc2nn1)c1n[nH]c2c1cccc2
InChI:   InChI=1/C21H20N6O/c28-21(19-16-9-3-4-10-17(16)23-25-19)22-15-8-6-7-14(13-15)20-26-24-18-11-2-1-5-12-27(18)20/h3-4,6-10,13H,1-2,5,11-12H2,(H,22,28)(H,23,25)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=111.241 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 372.432 g/mol  logS: -5.58968  SlogP: 4.06647  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0235914  Sterimol/B1: 2.49903  Sterimol/B2: 2.96201  Sterimol/B3: 3.76797
  Sterimol/B4: 8.4364  Sterimol/L: 18.8433 
 
 Surface and Volume Properties
  Accessible surface: 622.228  Positive charged surface: 380.804  Negative charged surface: 236.069  Volume: 349
  Hydrophobic surface: 479.499  Hydrophilic surface: 142.729
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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.