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PUBCHEM-ZINC05976533

 MMsINC code: MMs03471987
Type: Neutral
Formula: C14H18ClN3
SMILES:   Clc1ccc(cc1)-c1[nH]ncc1CNC(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)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.2393 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 263.772 g/mol  logS: -3.67252  SlogP: 3.8846  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.120429  Sterimol/B1: 2.33915  Sterimol/B2: 4.36487  Sterimol/B3: 4.46965
  Sterimol/B4: 7.27598  Sterimol/L: 12.1876 
 
 Surface and Volume Properties
  Accessible surface: 481.3  Positive charged surface: 272.151  Negative charged surface: 209.149  Volume: 261.75
  Hydrophobic surface: 352.994  Hydrophilic surface: 128.306
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules


MMs03471988
PUBCHEM-ZINC05976533