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CHEMBRIDGE-ZINC04845404

 MMsINC code: MMs00801808
Type: Neutral
Formula: C13H18Cl2N2O
SMILES:   Clc1cc(OCCN2CCN(CC2)C)ccc1Cl
InChI:   InChI=1/C13H18Cl2N2O/c1-16-4-6-17(7-5-16)8-9-18-11-2-3-12(14)13(15)10-11/h2-3,10H,4-9H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.0903 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 289.206 g/mol  logS: -2.84846  SlogP: 2.6196  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.119356  Sterimol/B1: 2.43377  Sterimol/B2: 3.64843  Sterimol/B3: 4.39828
  Sterimol/B4: 5.74646  Sterimol/L: 15.9519 
 
 Surface and Volume Properties
  Accessible surface: 518.827  Positive charged surface: 342.562  Negative charged surface: 176.265  Volume: 266
  Hydrophobic surface: 510.919  Hydrophilic surface: 7.908
 
 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


MMs00801809
CHEMBRIDGE-ZINC04845404