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CHEMBRIDGE-ZINC03683549

 MMsINC code: MMs00754336
Type: Ionized
Formula: C16H24ClN2O2+
SMILES:   Clc1ccc(cc1)CC[NH2+]C1CCN(CC1)C(OCC)=O
InChI:   InChI=1/C16H23ClN2O2/c1-2-21-16(20)19-11-8-15(9-12-19)18-10-7-13-3-5-14(17)6-4-13/h3-6,15,18H,2,7-12H2,1H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=14.9112 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 311.833 g/mol  logS: -2.91974  SlogP: 2.06677  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0443516  Sterimol/B1: 2.18366  Sterimol/B2: 3.49993  Sterimol/B3: 3.60758
  Sterimol/B4: 7.09563  Sterimol/L: 19.1221 
 
 Surface and Volume Properties
  Accessible surface: 607.107  Positive charged surface: 409.585  Negative charged surface: 197.522  Volume: 309.125
  Hydrophobic surface: 521.707  Hydrophilic surface: 85.4
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs00754335
CHEMBRIDGE-ZINC03683549