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PUBCHEM-ZINC06188204

 MMsINC code: MMs03589423
Type: Neutral
Formula: C15H18ClN3O
SMILES:   Clc1ccc(cc1)-c1[nH]ncc1CNCC1OCCC1
InChI:   InChI=1/C15H18ClN3O/c16-13-5-3-11(4-6-13)15-12(9-18-19-15)8-17-10-14-2-1-7-20-14/h3-6,9,14,17H,1-2,7-8,10H2,(H,18,19)/t14-/m1/s1

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Potential Energy
Epot(MMFF94)=54.2808 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 291.782 g/mol  logS: -3.38591  SlogP: 3.2651  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.139294  Sterimol/B1: 2.71251  Sterimol/B2: 4.80889  Sterimol/B3: 6.00374
  Sterimol/B4: 6.55016  Sterimol/L: 13.0033 
 
 Surface and Volume Properties
  Accessible surface: 536.427  Positive charged surface: 351.326  Negative charged surface: 185.101  Volume: 280
  Hydrophobic surface: 456.009  Hydrophilic surface: 80.418
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules


MMs03589424
PUBCHEM-ZINC06188204