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CHEMDIV-ZINC00137860

 MMsINC code: MMs00834421
Type: Neutral
Formula: C15H18ClN3O
SMILES:   Clc1ccc(cc1)-c1nc(on1)CN1CCC(CC1)C
InChI:   InChI=1/C15H18ClN3O/c1-11-6-8-19(9-7-11)10-14-17-15(18-20-14)12-2-4-13(16)5-3-12/h2-5,11H,6-10H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.5748 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 291.782 g/mol  logS: -5.05884  SlogP: 3.8883  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0928687  Sterimol/B1: 2.14522  Sterimol/B2: 3.65622  Sterimol/B3: 4.27658
  Sterimol/B4: 5.88607  Sterimol/L: 17.3877 
 
 Surface and Volume Properties
  Accessible surface: 538.027  Positive charged surface: 324.612  Negative charged surface: 213.415  Volume: 277.5
  Hydrophobic surface: 460.063  Hydrophilic surface: 77.964
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs00834422
CHEMDIV-ZINC00137860