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PUBCHEM-ZINC05847198

 MMsINC code: MMs03414391
Type: Neutral
Formula: C21H33ClN2
SMILES:   Clc1ccccc1CNCC1CCC(CC1)CNC1CCCCC1
InChI:   InChI=1/C21H33ClN2/c22-21-9-5-4-6-19(21)16-23-14-17-10-12-18(13-11-17)15-24-20-7-2-1-3-8-20/h4-6,9,17-18,20,23-24H,1-3,7-8,10-16H2/t17-,18-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=33.7534 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 348.962 g/mol  logS: -4.20633  SlogP: 5.4247  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0533664  Sterimol/B1: 2.61219  Sterimol/B2: 2.72625  Sterimol/B3: 5.35406
  Sterimol/B4: 7.60788  Sterimol/L: 19.1184 
 
 Surface and Volume Properties
  Accessible surface: 667.698  Positive charged surface: 474.49  Negative charged surface: 193.208  Volume: 371.25
  Hydrophobic surface: 649.071  Hydrophilic surface: 18.627
 
 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


MMs03414392
PUBCHEM-ZINC05847198