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ENAMINE-ZINC06652780

 MMsINC code: MMs01693218
Type: Neutral
Formula: C20H22N6O2
SMILES:   O(C(=O)c1cc(N(C)C)ccc1)Cc1nc(nc(n1)N)Nc1ccc(cc1)C
InChI:   InChI=1/C20H22N6O2/c1-13-7-9-15(10-8-13)22-20-24-17(23-19(21)25-20)12-28-18(27)14-5-4-6-16(11-14)26(2)3/h4-11H,12H2,1-3H3,(H3,21,22,23,24,25)

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Potential Energy
Epot(MMFF94)=47.0235 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.436 g/mol  logS: -5.37766  SlogP: 3.19522  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0399753  Sterimol/B1: 3.35389  Sterimol/B2: 3.93406  Sterimol/B3: 3.94054
  Sterimol/B4: 5.67595  Sterimol/L: 21.7483 
 
 Surface and Volume Properties
  Accessible surface: 696.125  Positive charged surface: 486.645  Negative charged surface: 209.48  Volume: 364.125
  Hydrophobic surface: 508.286  Hydrophilic surface: 187.839
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.