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ASINEX-ZINC00061895

 MMsINC code: MMs00067144
Type: Neutral
Formula: C20H24N2O
SMILES:   OC(CN1CCCCC1)Cn1c2c(c3c1cccc3)cccc2
InChI:   InChI=1/C20H24N2O/c23-16(14-21-12-6-1-7-13-21)15-22-19-10-4-2-8-17(19)18-9-3-5-11-20(18)22/h2-5,8-11,16,23H,1,6-7,12-15H2/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.2583 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 308.425 g/mol  logS: -3.86497  SlogP: 3.9077  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0809706  Sterimol/B1: 2.9153  Sterimol/B2: 3.11154  Sterimol/B3: 4.50948
  Sterimol/B4: 8.74493  Sterimol/L: 14.8819 
 
 Surface and Volume Properties
  Accessible surface: 572.494  Positive charged surface: 378.824  Negative charged surface: 182.524  Volume: 322.625
  Hydrophobic surface: 543.527  Hydrophilic surface: 28.967
 
 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


MMs00067145
ASINEX-ZINC00061895