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PUBCHEM-ZINC00251653

 MMsINC code: MMs02645653
Type: Ionized
Formula: C14H18ClN2+
SMILES:   Clc1nc2c(cc1C[NH2+]C(CC)C)cccc2
InChI:   InChI=1/C14H17ClN2/c1-3-10(2)16-9-12-8-11-6-4-5-7-13(11)17-14(12)15/h4-8,10,16H,3,9H2,1-2H3/p+1/t10-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=32.0947 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 249.765 g/mol  logS: -3.59127  SlogP: 3.0165  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0843234  Sterimol/B1: 2.04287  Sterimol/B2: 2.27244  Sterimol/B3: 4.2306
  Sterimol/B4: 7.05199  Sterimol/L: 14.4811 
 
 Surface and Volume Properties
  Accessible surface: 490.197  Positive charged surface: 287.045  Negative charged surface: 198.042  Volume: 253
  Hydrophobic surface: 411.795  Hydrophilic surface: 78.402
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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:


MMs02645652
PUBCHEM-ZINC00251653