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PUBCHEM-ZINC02507596

 MMsINC code: MMs02890629
Type: Ionized
Formula: C13H16ClN2+
SMILES:   Clc1ncc(cc1)C=1C2[NH2+]C(CC2)CCC=1
InChI:   InChI=1/C13H15ClN2/c14-13-7-4-9(8-15-13)11-3-1-2-10-5-6-12(11)16-10/h3-4,7-8,10,12,16H,1-2,5-6H2/p+1/t10-,12-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.7326 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 235.738 g/mol  logS: -2.18872  SlogP: 2.0066  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.126047  Sterimol/B1: 3.03522  Sterimol/B2: 3.2512  Sterimol/B3: 3.63047
  Sterimol/B4: 5.16368  Sterimol/L: 13.376 
 
 Surface and Volume Properties
  Accessible surface: 439.168  Positive charged surface: 285.781  Negative charged surface: 153.387  Volume: 229.75
  Hydrophobic surface: 371.294  Hydrophilic surface: 67.874
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 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:


MMs02890628
PUBCHEM-ZINC02507596