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PUBCHEM-ZINC06294369

 MMsINC code: MMs03662529
Type: Neutral
Formula: C14H18ClN3
SMILES:   Clc1ccc(cc1)-c1[nH]ncc1CN(CC)CC
InChI:   InChI=1/C14H18ClN3/c1-3-18(4-2)10-12-9-16-17-14(12)11-5-7-13(15)8-6-11/h5-9H,3-4,10H2,1-2H3,(H,16,17)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.5513 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 263.772 g/mol  logS: -3.47626  SlogP: 3.8383  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0893688  Sterimol/B1: 2.9359  Sterimol/B2: 3.22767  Sterimol/B3: 5.13932
  Sterimol/B4: 5.57503  Sterimol/L: 12.8826 
 
 Surface and Volume Properties
  Accessible surface: 476.839  Positive charged surface: 277.942  Negative charged surface: 198.897  Volume: 262
  Hydrophobic surface: 370.536  Hydrophilic surface: 106.303
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs03662530
PUBCHEM-ZINC06294369