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PUBCHEM-ZINC00181923

 MMsINC code: MMs02637059
Type: Neutral
Formula: C14H22Cl2N2
SMILES:   Clc1cc(ccc1Cl)CN(CCN(CC)CC)C
InChI:   InChI=1/C14H22Cl2N2/c1-4-18(5-2)9-8-17(3)11-12-6-7-13(15)14(16)10-12/h6-7,10H,4-5,8-9,11H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.2716 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 289.25 g/mol  logS: -3.27722  SlogP: 4.0334  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0761712  Sterimol/B1: 2.14458  Sterimol/B2: 3.10804  Sterimol/B3: 3.83429
  Sterimol/B4: 6.29884  Sterimol/L: 16.2581 
 
 Surface and Volume Properties
  Accessible surface: 548.355  Positive charged surface: 336.824  Negative charged surface: 211.531  Volume: 284.375
  Hydrophobic surface: 496.205  Hydrophilic surface: 52.15
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs02637060
PUBCHEM-ZINC00181923