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ASINEX-ZINC00134434

 MMsINC code: MMs00080843
Type: Neutral
Formula: C17H20N2O
SMILES:   OC(CN(C)C)Cn1c2c(c3c1cccc3)cccc2
InChI:   InChI=1/C17H20N2O/c1-18(2)11-13(20)12-19-16-9-5-3-7-14(16)15-8-4-6-10-17(15)19/h3-10,13,20H,11-12H2,1-2H3/t13-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.4488 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 268.36 g/mol  logS: -3.11082  SlogP: 2.9834  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0717831  Sterimol/B1: 3.40337  Sterimol/B2: 3.5845  Sterimol/B3: 5.33318
  Sterimol/B4: 6.5513  Sterimol/L: 13.7608 
 
 Surface and Volume Properties
  Accessible surface: 506.573  Positive charged surface: 345.107  Negative charged surface: 151.281  Volume: 282.125
  Hydrophobic surface: 477.43  Hydrophilic surface: 29.143
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs00080844
ASINEX-ZINC00134434