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ASINEX-ZINC04817289

 MMsINC code: MMs00373782
Type: Neutral
Formula: C22H28N2O
SMILES:   OC(CN1C(CCCC1C)C)Cn1c2c(c3c1cccc3)cccc2
InChI:   InChI=1/C22H28N2O/c1-16-8-7-9-17(2)23(16)14-18(25)15-24-21-12-5-3-10-19(21)20-11-4-6-13-22(20)24/h3-6,10-13,16-18,25H,7-9,14-15H2,1-2H3/t16-,17-,18+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.7117 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 336.479 g/mol  logS: -4.51939  SlogP: 4.6847  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0864917  Sterimol/B1: 3.0449  Sterimol/B2: 3.95851  Sterimol/B3: 4.56055
  Sterimol/B4: 7.83598  Sterimol/L: 14.9675 
 
 Surface and Volume Properties
  Accessible surface: 591.961  Positive charged surface: 372.862  Negative charged surface: 209.058  Volume: 354
  Hydrophobic surface: 532.139  Hydrophilic surface: 59.822
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs00373783
ASINEX-ZINC04817289