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ASINEX-ZINC04832885

 MMsINC code: MMs00375843
Type: Neutral
Formula: C18H32N2O
SMILES:   O(Cc1ccccc1)C(CN(CC)CC)CN(CC)CC
InChI:   InChI=1/C18H32N2O/c1-5-19(6-2)14-18(15-20(7-3)8-4)21-16-17-12-10-9-11-13-17/h9-13,18H,5-8,14-16H2,1-4H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.8117 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 292.467 g/mol  logS: -2.6057  SlogP: 3.5218  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.218405  Sterimol/B1: 2.10239  Sterimol/B2: 3.72614  Sterimol/B3: 6.6061
  Sterimol/B4: 8.61602  Sterimol/L: 13.237 
 
 Surface and Volume Properties
  Accessible surface: 575.754  Positive charged surface: 411.957  Negative charged surface: 163.797  Volume: 333.75
  Hydrophobic surface: 487.478  Hydrophilic surface: 88.276
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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


MMs00375844
ASINEX-ZINC04832885