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PUBCHEM-ZINC05976533

 MMsINC code: MMs03471988
Type: Ionized
Formula: C14H19ClN3+
SMILES:   Clc1ccc(cc1)-c1[nH]ncc1C[NH2+]C(C)(C)C
InChI:   InChI=1/C14H18ClN3/c1-14(2,3)16-8-11-9-17-18-13(11)10-4-6-12(15)7-5-10/h4-7,9,16H,8H2,1-3H3,(H,17,18)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=29.6811 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 264.78 g/mol  logS: -3.64813  SlogP: 2.8584  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.206407  Sterimol/B1: 2.62947  Sterimol/B2: 4.42867  Sterimol/B3: 4.84514
  Sterimol/B4: 7.34752  Sterimol/L: 11.9623 
 
 Surface and Volume Properties
  Accessible surface: 494.259  Positive charged surface: 301.542  Negative charged surface: 192.717  Volume: 266
  Hydrophobic surface: 374.518  Hydrophilic surface: 119.741
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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:


MMs03471987
PUBCHEM-ZINC05976533