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ASINEX-ZINC03646430

 MMsINC code: MMs00289417
Type: Neutral
Formula: C23H19N3O3
SMILES:   O=C1C2=C(NC=3N(CC)C(=O)NC(=O)C=3C2c2ccccc2C)c2c1cccc2
InChI:   InChI=1/C23H19N3O3/c1-3-26-21-18(22(28)25-23(26)29)16(13-9-5-4-8-12(13)2)17-19(24-21)14-10-6-7-11-15(14)20(17)27/h4-11,16,24H,3H2,1-2H3,(H,25,28,29)/t16-/m1/s1

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Potential Energy
Epot(MMFF94)=47.9033 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.423 g/mol  logS: -5.89486  SlogP: 3.07272  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.198685  Sterimol/B1: 3.30808  Sterimol/B2: 3.69335  Sterimol/B3: 5.43451
  Sterimol/B4: 10.0972  Sterimol/L: 13.2175 
 
 Surface and Volume Properties
  Accessible surface: 594.008  Positive charged surface: 347.962  Negative charged surface: 246.047  Volume: 356.375
  Hydrophobic surface: 437.21  Hydrophilic surface: 156.798
 
 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.