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ASINEX-ZINC02836911

 MMsINC code: MMs00278921
Type: Neutral
Formula: C20H24N2O
SMILES:   OC(CNC1CCCC1)Cn1c2c(c3c1cccc3)cccc2
InChI:   InChI=1/C20H24N2O/c23-16(13-21-15-7-1-2-8-15)14-22-19-11-5-3-9-17(19)18-10-4-6-12-20(18)22/h3-6,9-12,15-16,21,23H,1-2,7-8,13-14H2/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.038 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 308.425 g/mol  logS: -3.93579  SlogP: 3.954  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0434238  Sterimol/B1: 2.78443  Sterimol/B2: 2.83851  Sterimol/B3: 3.83345
  Sterimol/B4: 9.09967  Sterimol/L: 16.1634 
 
 Surface and Volume Properties
  Accessible surface: 586.839  Positive charged surface: 379.593  Negative charged surface: 196.389  Volume: 324
  Hydrophobic surface: 546.246  Hydrophilic surface: 40.593
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs00278922
ASINEX-ZINC02836911