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PUBCHEM-ZINC06380402

 MMsINC code: MMs03694284
Type: Neutral
Formula: C20H22N4O2
SMILES:   O=C(N(C(=O)NCCC)C)N1N=C(C1c1ccccc1)c1ccccc1
InChI:   InChI=1/C20H22N4O2/c1-3-14-21-19(25)23(2)20(26)24-18(16-12-8-5-9-13-16)17(22-24)15-10-6-4-7-11-15/h4-13,18H,3,14H2,1-2H3,(H,21,25)/t18-/m1/s1

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Potential Energy
Epot(MMFF94)=85.6176 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 350.422 g/mol  logS: -4.37254  SlogP: 3.7145  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.043122  Sterimol/B1: 3.73409  Sterimol/B2: 3.8065  Sterimol/B3: 5.64148
  Sterimol/B4: 6.47598  Sterimol/L: 18.5964 
 
 Surface and Volume Properties
  Accessible surface: 638.517  Positive charged surface: 392.378  Negative charged surface: 230.594  Volume: 348.125
  Hydrophobic surface: 537.51  Hydrophilic surface: 101.007
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.