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ASINEX-ZINC00210439

 MMsINC code: MMs00093114
Type: Neutral
Formula: C19H24N2O
SMILES:   OC(CNC(C)(C)C)Cn1c2c(c3c1cccc3)cccc2
InChI:   InChI=1/C19H24N2O/c1-19(2,3)20-12-14(22)13-21-17-10-6-4-8-15(17)16-9-5-7-11-18(16)21/h4-11,14,20,22H,12-13H2,1-3H3/t14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.2645 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 296.414 g/mol  logS: -3.9615  SlogP: 3.8099  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0568374  Sterimol/B1: 2.70963  Sterimol/B2: 4.11789  Sterimol/B3: 4.65113
  Sterimol/B4: 7.27551  Sterimol/L: 15.0256 
 
 Surface and Volume Properties
  Accessible surface: 558.9  Positive charged surface: 340.298  Negative charged surface: 207.939  Volume: 315.375
  Hydrophobic surface: 466.609  Hydrophilic surface: 92.291
 
 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


MMs00093115
ASINEX-ZINC00210439