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CHEMDIV-ZINC06799509

 MMsINC code: MMs01027957
Type: Neutral
Formula: C17H18N4O2
SMILES:   O=C1N(N=C(n2c1ccc2)C)CC(=O)N(Cc1ccccc1)C
InChI:   InChI=1/C17H18N4O2/c1-13-18-21(17(23)15-9-6-10-20(13)15)12-16(22)19(2)11-14-7-4-3-5-8-14/h3-10H,11-12H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.7891 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 310.357 g/mol  logS: -2.49985  SlogP: 2.0504  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0841886  Sterimol/B1: 2.22833  Sterimol/B2: 2.30185  Sterimol/B3: 4.78439
  Sterimol/B4: 7.41766  Sterimol/L: 16.143 
 
 Surface and Volume Properties
  Accessible surface: 562.994  Positive charged surface: 345.755  Negative charged surface: 217.24  Volume: 300.125
  Hydrophobic surface: 456.082  Hydrophilic surface: 106.912
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.