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ASINEX-ZINC00629121

 MMsINC code: MMs00143144
Type: Neutral
Formula: C21H28N6O2
SMILES:   O=C1NC(=O)N(c2nc(n(c12)CCC(C)C)N1CCN(CC1)c1ccccc1)C
InChI:   InChI=1/C21H28N6O2/c1-15(2)9-10-27-17-18(24(3)21(29)23-19(17)28)22-20(27)26-13-11-25(12-14-26)16-7-5-4-6-8-16/h4-8,15H,9-14H2,1-3H3,(H,23,28,29)

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Potential Energy
Epot(MMFF94)=125.528 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.495 g/mol  logS: -4.75348  SlogP: 2.8218  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0812992  Sterimol/B1: 2.62446  Sterimol/B2: 3.13901  Sterimol/B3: 4.55778
  Sterimol/B4: 10.5559  Sterimol/L: 17.3324 
 
 Surface and Volume Properties
  Accessible surface: 679.942  Positive charged surface: 492.137  Negative charged surface: 187.805  Volume: 386.5
  Hydrophobic surface: 492.644  Hydrophilic surface: 187.298
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.