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ASINEX-ZINC02318350

 MMsINC code: MMs00268844
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-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.2271 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: 0.0535528  Sterimol/B1: 2.41988  Sterimol/B2: 3.0791  Sterimol/B3: 3.50558
  Sterimol/B4: 10.1424  Sterimol/L: 17.1343 
 
 Surface and Volume Properties
  Accessible surface: 674.263  Positive charged surface: 445.371  Negative charged surface: 217.738  Volume: 386
  Hydrophobic surface: 599.253  Hydrophilic surface: 75.01
 
 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


MMs00268845
ASINEX-ZINC02318350