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PUBCHEM-ZINC06269096

 MMsINC code: MMs03649877
Type: Ionized
Formula: C20H21ClN3+
SMILES:   Clc1cc(ccc1)C([NH+]1CCNCC1)c1cc2c(cc1)cncc2
InChI:   InChI=1/C20H20ClN3/c21-19-3-1-2-16(13-19)20(24-10-8-22-9-11-24)17-4-5-18-14-23-7-6-15(18)12-17/h1-7,12-14,20,22H,8-11H2/p+1/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.4749 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 338.862 g/mol  logS: -4.26965  SlogP: 2.5612  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.20757  Sterimol/B1: 2.88453  Sterimol/B2: 2.90224  Sterimol/B3: 5.93184
  Sterimol/B4: 9.69586  Sterimol/L: 14.2633 
 
 Surface and Volume Properties
  Accessible surface: 582.782  Positive charged surface: 384.584  Negative charged surface: 188.314  Volume: 335.75
  Hydrophobic surface: 523.979  Hydrophilic surface: 58.803
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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:


MMs03649876
PUBCHEM-ZINC06269096