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CHEMBRIDGE-ZINC04801795

 MMsINC code: MMs00786948
Type: Neutral
Formula: C15H21ClN2O2
SMILES:   Clc1cc(C)c(OCC(=O)NC2CCN(CC2)C)cc1
InChI:   InChI=1/C15H21ClN2O2/c1-11-9-12(16)3-4-14(11)20-10-15(19)17-13-5-7-18(2)8-6-13/h3-4,9,13H,5-8,10H2,1-2H3,(H,17,19)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.3384 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 296.798 g/mol  logS: -2.95286  SlogP: 2.23762  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0336379  Sterimol/B1: 2.04228  Sterimol/B2: 2.73894  Sterimol/B3: 3.73137
  Sterimol/B4: 6.59544  Sterimol/L: 18.749 
 
 Surface and Volume Properties
  Accessible surface: 559.472  Positive charged surface: 382.948  Negative charged surface: 176.525  Volume: 288.875
  Hydrophobic surface: 510.722  Hydrophilic surface: 48.75
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs00786949
CHEMBRIDGE-ZINC04801795