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OAKWOOD-ZINC04244746

 MMsINC code: MMs02549444
Type: Neutral
Formula: C15H18N2O3
SMILES:   O(C)c1cc(cc(OC)c1O)CNCc1cccnc1
InChI:   InChI=1/C15H18N2O3/c1-19-13-6-12(7-14(20-2)15(13)18)10-17-9-11-4-3-5-16-8-11/h3-8,17-18H,9-10H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.3657 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 274.32 g/mol  logS: -1.37395  SlogP: 2.627  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0934685  Sterimol/B1: 2.32422  Sterimol/B2: 3.21057  Sterimol/B3: 4.02796
  Sterimol/B4: 9.52815  Sterimol/L: 14.8333 
 
 Surface and Volume Properties
  Accessible surface: 542.093  Positive charged surface: 429.721  Negative charged surface: 112.372  Volume: 272.75
  Hydrophobic surface: 437.903  Hydrophilic surface: 104.19
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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


MMs02549445
OAKWOOD-ZINC04244746