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CHEMDIV-ZINC02372927

 MMsINC code: MMs00874673
Type: Neutral
Formula: C18H16ClN3O2
SMILES:   Clc1ccccc1-c1nc(on1)CCC(=O)Nc1ccccc1C
InChI:   InChI=1/C18H16ClN3O2/c1-12-6-2-5-9-15(12)20-16(23)10-11-17-21-18(22-24-17)13-7-3-4-8-14(13)19/h2-9H,10-11H2,1H3,(H,20,23)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.5218 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 341.798 g/mol  logS: -5.99187  SlogP: 4.26969  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0451064  Sterimol/B1: 2.07052  Sterimol/B2: 3.03449  Sterimol/B3: 4.709
  Sterimol/B4: 6.65887  Sterimol/L: 19.3158 
 
 Surface and Volume Properties
  Accessible surface: 595.583  Positive charged surface: 322.813  Negative charged surface: 272.77  Volume: 312.25
  Hydrophobic surface: 522.009  Hydrophilic surface: 73.574
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.