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PUBCHEM-ZINC02845270

 MMsINC code: MMs02936427
Type: Neutral
Formula: C15H18N2O2
SMILES:   O(CCNCc1cccnc1)c1ccc(OC)cc1
InChI:   InChI=1/C15H18N2O2/c1-18-14-4-6-15(7-5-14)19-10-9-17-12-13-3-2-8-16-11-13/h2-8,11,17H,9-10,12H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.7502 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 258.321 g/mol  logS: -1.76234  SlogP: 2.5252  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0705169  Sterimol/B1: 2.97811  Sterimol/B2: 3.78142  Sterimol/B3: 4.56501
  Sterimol/B4: 4.96867  Sterimol/L: 17.1 
 
 Surface and Volume Properties
  Accessible surface: 538.943  Positive charged surface: 405.079  Negative charged surface: 133.864  Volume: 264
  Hydrophobic surface: 491.084  Hydrophilic surface: 47.859
 
 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


MMs02936428
PUBCHEM-ZINC02845270