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ENAMINE-ZINC06882076

 MMsINC code: MMs01710637
Type: Ionized
Formula: C21H24ClN2O+
SMILES:   Clc1ccc(cc1)C(NC(=O)C[NH+]1CCC(=CC1)c1ccccc1)C
InChI:   InChI=1/C21H23ClN2O/c1-16(17-7-9-20(22)10-8-17)23-21(25)15-24-13-11-19(12-14-24)18-5-3-2-4-6-18/h2-11,16H,12-15H2,1H3,(H,23,25)/p+1/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.9092 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 355.889 g/mol  logS: -4.78008  SlogP: 2.9849  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0446686  Sterimol/B1: 2.04892  Sterimol/B2: 2.22596  Sterimol/B3: 4.74233
  Sterimol/B4: 6.10569  Sterimol/L: 21.7054 
 
 Surface and Volume Properties
  Accessible surface: 658.286  Positive charged surface: 391.862  Negative charged surface: 266.424  Volume: 358.625
  Hydrophobic surface: 572.722  Hydrophilic surface: 85.564
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs01710636
ENAMINE-ZINC06882076