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COMGENEX-ZINC04346197

 MMsINC code: MMs01131563
Type: Neutral
Formula: C16H25ClN2
SMILES:   Clc1ccc(cc1)CNCCCN1CCCCC1C
InChI:   InChI=1/C16H25ClN2/c1-14-5-2-3-11-19(14)12-4-10-18-13-15-6-8-16(17)9-7-15/h6-9,14,18H,2-5,10-13H2,1H3/t14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=29.6632 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 280.843 g/mol  logS: -3.04069  SlogP: 3.9605  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0529926  Sterimol/B1: 1.9968  Sterimol/B2: 3.45908  Sterimol/B3: 3.64253
  Sterimol/B4: 6.80975  Sterimol/L: 17.9482 
 
 Surface and Volume Properties
  Accessible surface: 571.736  Positive charged surface: 389.208  Negative charged surface: 182.528  Volume: 296
  Hydrophobic surface: 530.924  Hydrophilic surface: 40.812
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs01131564
COMGENEX-ZINC04346197