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CHEMBRIDGE-ZINC03683570

 MMsINC code: MMs00754356
Type: Neutral
Formula: C14H21ClN2
SMILES:   Clc1ccc(cc1)CCNC1CCN(CC1)C
InChI:   InChI=1/C14H21ClN2/c1-17-10-7-14(8-11-17)16-9-6-12-2-4-13(15)5-3-12/h2-5,14,16H,6-11H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=25.3629 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 252.789 g/mol  logS: -2.37141  SlogP: 2.56627  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0658812  Sterimol/B1: 3.05882  Sterimol/B2: 3.12153  Sterimol/B3: 4.10024
  Sterimol/B4: 4.68731  Sterimol/L: 17.0071 
 
 Surface and Volume Properties
  Accessible surface: 511.499  Positive charged surface: 353.964  Negative charged surface: 157.535  Volume: 259.5
  Hydrophobic surface: 494.453  Hydrophilic surface: 17.046
 
 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


MMs00754357
CHEMBRIDGE-ZINC03683570