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APOLLO-ZINC02568291

 MMsINC code: MMs00054378
Type: Neutral
Formula: C11H15ClN2O
SMILES:   Clc1cc(N2CCNCC2)c(OC)cc1
InChI:   InChI=1/C11H15ClN2O/c1-15-11-3-2-9(12)8-10(11)14-6-4-13-5-7-14/h2-3,8,13H,4-7H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=117.72 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 226.707 g/mol  logS: -2.01274  SlogP: 1.7582  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.156313  Sterimol/B1: 2.54095  Sterimol/B2: 3.54039  Sterimol/B3: 3.63578
  Sterimol/B4: 8.66322  Sterimol/L: 11.3947 
 
 Surface and Volume Properties
  Accessible surface: 436.293  Positive charged surface: 315.517  Negative charged surface: 120.776  Volume: 215
  Hydrophobic surface: 390.057  Hydrophilic surface: 46.236
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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


MMs00054379
APOLLO-ZINC02568291