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PUBCHEM-ZINC05847204

 MMsINC code: MMs03414397
Type: Neutral
Formula: C22H35ClN2
SMILES:   Clc1ccccc1CNCC1CCC(CC1)CNCC1CCCCC1
InChI:   InChI=1/C22H35ClN2/c23-22-9-5-4-8-21(22)17-25-16-20-12-10-19(11-13-20)15-24-14-18-6-2-1-3-7-18/h4-5,8-9,18-20,24-25H,1-3,6-7,10-17H2/t19-,20-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.2761 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 362.989 g/mol  logS: -4.90956  SlogP: 5.6723  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0344631  Sterimol/B1: 2.28937  Sterimol/B2: 3.73384  Sterimol/B3: 5.38568
  Sterimol/B4: 7.45139  Sterimol/L: 20.0102 
 
 Surface and Volume Properties
  Accessible surface: 692.867  Positive charged surface: 501.753  Negative charged surface: 191.114  Volume: 388.125
  Hydrophobic surface: 668.577  Hydrophilic surface: 24.29
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs03414398
PUBCHEM-ZINC05847204