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COMGENEX-ZINC04345587

 MMsINC code: MMs01131267
Type: Tautomer
Formula: C18H23Cl2N
SMILES:   Clc1cc(Cl)ccc1CCNCC=1CCC(CC=1)C(C)=C
InChI:   InChI=1/C18H23Cl2N/c1-13(2)15-5-3-14(4-6-15)12-21-10-9-16-7-8-17(19)11-18(16)20/h3,7-8,11,15,21H,1,4-6,9-10,12H2,2H3/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.2779 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 324.295 g/mol  logS: -5.43565  SlogP: 5.42807  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0470769  Sterimol/B1: 2.33805  Sterimol/B2: 2.92617  Sterimol/B3: 4.88481
  Sterimol/B4: 5.36511  Sterimol/L: 20.1148 
 
 Surface and Volume Properties
  Accessible surface: 604.624  Positive charged surface: 339.8  Negative charged surface: 264.824  Volume: 323.75
  Hydrophobic surface: 537.93  Hydrophilic surface: 66.694
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Parent related molecule:


MMs01131266
COMGENEX-ZINC04345587