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ASINEX-ZINC02318349

 MMsINC code: MMs00268842
Type: Neutral
Formula: C23H32N2O
SMILES:   OC(CN(CCCC)CCCC)Cn1c2c(c3c1cccc3)cccc2
InChI:   InChI=1/C23H32N2O/c1-3-5-15-24(16-6-4-2)17-19(26)18-25-22-13-9-7-11-20(22)21-12-8-10-14-23(21)25/h7-14,19,26H,3-6,15-18H2,1-2H3/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.9132 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 352.522 g/mol  logS: -5.19922  SlogP: 5.324  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.109009  Sterimol/B1: 2.0886  Sterimol/B2: 3.5555  Sterimol/B3: 4.56484
  Sterimol/B4: 10.5571  Sterimol/L: 15.6654 
 
 Surface and Volume Properties
  Accessible surface: 688.497  Positive charged surface: 459.133  Negative charged surface: 217.746  Volume: 386.25
  Hydrophobic surface: 617.686  Hydrophilic surface: 70.811
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs00268843
ASINEX-ZINC02318349