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ASINEX-ZINC00282320

 MMsINC code: MMs00107636
Type: Neutral
Formula: C20H20N2O
SMILES:   O(c1cc2c3CCCC4NCCn(c34)c2cc1)c1ccccc1
InChI:   InChI=1/C20H20N2O/c1-2-5-14(6-3-1)23-15-9-10-19-17(13-15)16-7-4-8-18-20(16)22(19)12-11-21-18/h1-3,5-6,9-10,13,18,21H,4,7-8,11-12H2/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.5538 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 304.393 g/mol  logS: -3.98117  SlogP: 4.77607  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.088462  Sterimol/B1: 2.83085  Sterimol/B2: 4.58088  Sterimol/B3: 4.8035
  Sterimol/B4: 5.42207  Sterimol/L: 15.3713 
 
 Surface and Volume Properties
  Accessible surface: 545.953  Positive charged surface: 374.836  Negative charged surface: 166.657  Volume: 305.125
  Hydrophobic surface: 517.84  Hydrophilic surface: 28.113
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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: 0
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Ions/Tautomers related molecules


MMs00107637
ASINEX-ZINC00282320