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CHEMDIV-ZINC06747875

 MMsINC code: MMs01010189
Type: Neutral
Formula: C20H20N4O2
SMILES:   O(C)c1ccc(cc1)-c1n[nH]c2c1C(N(CCC)C2=O)c1ncccc1
InChI:   InChI=1/C20H20N4O2/c1-3-12-24-19(15-6-4-5-11-21-15)16-17(22-23-18(16)20(24)25)13-7-9-14(26-2)10-8-13/h4-11,19H,3,12H2,1-2H3,(H,22,23)/t19-/m0/s1

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Potential Energy
Epot(MMFF94)=97.517 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 348.406 g/mol  logS: -3.7736  SlogP: 3.531  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.188288  Sterimol/B1: 2.52349  Sterimol/B2: 3.9571  Sterimol/B3: 6.89332
  Sterimol/B4: 7.0316  Sterimol/L: 16.065 
 
 Surface and Volume Properties
  Accessible surface: 595.18  Positive charged surface: 402.816  Negative charged surface: 192.364  Volume: 335.625
  Hydrophobic surface: 449.801  Hydrophilic surface: 145.379
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.