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ASINEX-ZINC00038447

 MMsINC code: MMs00062160
Type: Neutral
Formula: C18H18N2O
SMILES:   O\N=C(\Cc1ccccc1)/c1c2c(n(C)c1C)cccc2
InChI:   InChI=1/C18H18N2O/c1-13-18(15-10-6-7-11-17(15)20(13)2)16(19-21)12-14-8-4-3-5-9-14/h3-11,21H,12H2,1-2H3/b19-16+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.4112 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 278.355 g/mol  logS: -3.83168  SlogP: 4.26689  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.128103  Sterimol/B1: 2.14795  Sterimol/B2: 3.04339  Sterimol/B3: 4.40797
  Sterimol/B4: 8.45602  Sterimol/L: 13.3135 
 
 Surface and Volume Properties
  Accessible surface: 512.808  Positive charged surface: 326.497  Negative charged surface: 183.796  Volume: 285
  Hydrophobic surface: 445.068  Hydrophilic surface: 67.74
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs00062161
ASINEX-ZINC00038447