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ASINEX-ZINC01909572

 MMsINC code: MMs00259885
Type: Neutral
Formula: C21H26N2O
SMILES:   OC(CNC1CCCCC1)Cn1c2c(c3c1cccc3)cccc2
InChI:   InChI=1/C21H26N2O/c24-17(14-22-16-8-2-1-3-9-16)15-23-20-12-6-4-10-18(20)19-11-5-7-13-21(19)23/h4-7,10-13,16-17,22,24H,1-3,8-9,14-15H2/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.4189 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 322.452 g/mol  logS: -4.45101  SlogP: 4.3441  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0394029  Sterimol/B1: 2.8058  Sterimol/B2: 2.92767  Sterimol/B3: 3.83728
  Sterimol/B4: 9.07895  Sterimol/L: 16.9445 
 
 Surface and Volume Properties
  Accessible surface: 605.806  Positive charged surface: 396.363  Negative charged surface: 198.587  Volume: 338.125
  Hydrophobic surface: 564.431  Hydrophilic surface: 41.375
 
 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


MMs00259886
ASINEX-ZINC01909572