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IBS-ZINC02219149

 MMsINC code: MMs01806604
Type: Neutral
Formula: C16H19ClN2O2
SMILES:   Clc1cc2c(OC(=O)C=C2CN2CCN(CC2)CC)cc1
InChI:   InChI=1/C16H19ClN2O2/c1-2-18-5-7-19(8-6-18)11-12-9-16(20)21-15-4-3-13(17)10-14(12)15/h3-4,9-10H,2,5-8,11H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.3325 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 306.793 g/mol  logS: -3.78671  SlogP: 2.2799  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.135514  Sterimol/B1: 2.27118  Sterimol/B2: 5.09164  Sterimol/B3: 5.09419
  Sterimol/B4: 6.49964  Sterimol/L: 14.3842 
 
 Surface and Volume Properties
  Accessible surface: 526.827  Positive charged surface: 329.912  Negative charged surface: 196.916  Volume: 288.125
  Hydrophobic surface: 430.948  Hydrophilic surface: 95.879
 
 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


MMs01806605
IBS-ZINC02219149