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ASINEX-ZINC00784586

 MMsINC code: MMs00163160
Type: Neutral
Formula: C15H18N2O2
SMILES:   O(C)c1c(cccc1OC)CNCc1cccnc1
InChI:   InChI=1/C15H18N2O2/c1-18-14-7-3-6-13(15(14)19-2)11-17-10-12-5-4-8-16-9-12/h3-9,17H,10-11H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.7752 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 258.321 g/mol  logS: -1.7359  SlogP: 2.9214  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.141298  Sterimol/B1: 2.20139  Sterimol/B2: 4.4862  Sterimol/B3: 5.2621
  Sterimol/B4: 5.57305  Sterimol/L: 14.9007 
 
 Surface and Volume Properties
  Accessible surface: 520.157  Positive charged surface: 403.13  Negative charged surface: 117.027  Volume: 265.75
  Hydrophobic surface: 471.248  Hydrophilic surface: 48.909
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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


MMs00163161
ASINEX-ZINC00784586