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PUBCHEM-ZINC05966521

 MMsINC code: MMs03466316
Type: Ionized
Formula: C20H28ClN3+2
SMILES:   Clc1ccc(cc1)C([NH2+]CCN1CC[NH+](CC1)C)c1ccccc1
InChI:   InChI=1/C20H26ClN3/c1-23-13-15-24(16-14-23)12-11-22-20(17-5-3-2-4-6-17)18-7-9-19(21)10-8-18/h2-10,20,22H,11-16H2,1H3/p+2/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.8137 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 345.918 g/mol  logS: -3.52341  SlogP: 0.9186  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0742641  Sterimol/B1: 3.4825  Sterimol/B2: 4.38061  Sterimol/B3: 5.73614
  Sterimol/B4: 6.46238  Sterimol/L: 18.3971 
 
 Surface and Volume Properties
  Accessible surface: 658.019  Positive charged surface: 454.813  Negative charged surface: 203.206  Volume: 362.375
  Hydrophobic surface: 594.162  Hydrophilic surface: 63.857
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 2
  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:


MMs03466315
PUBCHEM-ZINC05966521