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ASINEX-ZINC01207416

 MMsINC code: MMs00231101
Type: Neutral
Formula: C21H15N3O3
SMILES:   O=C1C2=C(NC=3N(C)C(=O)NC(=O)C=3C2c2ccccc2)c2c1cccc2
InChI:   InChI=1/C21H15N3O3/c1-24-19-16(20(26)23-21(24)27)14(11-7-3-2-4-8-11)15-17(22-19)12-9-5-6-10-13(12)18(15)25/h2-10,14,22H,1H3,(H,23,26,27)/t14-/m1/s1

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Potential Energy
Epot(MMFF94)=39.7688 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 357.369 g/mol  logS: -5.09373  SlogP: 2.3742  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.171439  Sterimol/B1: 2.11672  Sterimol/B2: 3.96047  Sterimol/B3: 4.30691
  Sterimol/B4: 10.0049  Sterimol/L: 13.2688 
 
 Surface and Volume Properties
  Accessible surface: 561.567  Positive charged surface: 332.916  Negative charged surface: 228.65  Volume: 323
  Hydrophobic surface: 408.124  Hydrophilic surface: 153.443
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.