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ENAMINE-ZINC03206164

 MMsINC code: MMs01306022
Type: Ionized
Formula: C20H24ClN2O2+
SMILES:   Clc1ccc(cc1)C(=O)NC(C([NH+]1CCOCC1)c1ccccc1)C
InChI:   InChI=1/C20H23ClN2O2/c1-15(22-20(24)17-7-9-18(21)10-8-17)19(16-5-3-2-4-6-16)23-11-13-25-14-12-23/h2-10,15,19H,11-14H2,1H3,(H,22,24)/p+1/t15-,19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.7618 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 359.877 g/mol  logS: -4.52539  SlogP: 2.2102  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.136372  Sterimol/B1: 2.29702  Sterimol/B2: 2.72547  Sterimol/B3: 5.11325
  Sterimol/B4: 8.82377  Sterimol/L: 16.8855 
 
 Surface and Volume Properties
  Accessible surface: 603.629  Positive charged surface: 372.776  Negative charged surface: 230.853  Volume: 354.25
  Hydrophobic surface: 530.577  Hydrophilic surface: 73.052
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 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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Parent related molecule:


MMs01306021
ENAMINE-ZINC03206164