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ASINEX-ZINC04413584

 MMsINC code: MMs00334355
Type: Ionized
Formula: C22H24ClN2O2+
SMILES:   Clc1ccccc1COc1ccc(cc1OCC)C[NH2+]Cc1ccncc1
InChI:   InChI=1/C22H23ClN2O2/c1-2-26-22-13-18(15-25-14-17-9-11-24-12-10-17)7-8-21(22)27-16-19-5-3-4-6-20(19)23/h3-13,25H,2,14-16H2,1H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.2897 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.899 g/mol  logS: -4.54091  SlogP: 4.7755  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0669892  Sterimol/B1: 2.49544  Sterimol/B2: 4.1237  Sterimol/B3: 4.34324
  Sterimol/B4: 10.2435  Sterimol/L: 19.409 
 
 Surface and Volume Properties
  Accessible surface: 709.927  Positive charged surface: 464.525  Negative charged surface: 245.402  Volume: 380.625
  Hydrophobic surface: 633.044  Hydrophilic surface: 76.883
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs00334354
ASINEX-ZINC04413584