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CHEMDIV-ZINC06748352

 MMsINC code: MMs01010695
Type: Neutral
Formula: C18H16ClN3O2
SMILES:   Clc1cc(ccc1)CNC(=O)c1oc2c(-c3[nH]ncc3CC2)c1C
InChI:   InChI=1/C18H16ClN3O2/c1-10-15-14(6-5-12-9-21-22-16(12)15)24-17(10)18(23)20-8-11-3-2-4-13(19)7-11/h2-4,7,9H,5-6,8H2,1H3,(H,20,23)(H,21,22)

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Potential Energy
Epot(MMFF94)=54.6546 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 341.798 g/mol  logS: -5.14828  SlogP: 3.92646  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.048053  Sterimol/B1: 2.0594  Sterimol/B2: 3.88515  Sterimol/B3: 4.4438
  Sterimol/B4: 7.38311  Sterimol/L: 17.0832 
 
 Surface and Volume Properties
  Accessible surface: 585.233  Positive charged surface: 348.07  Negative charged surface: 237.163  Volume: 310.875
  Hydrophobic surface: 482.982  Hydrophilic surface: 102.251
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.