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PUBCHEM-ZINC06079663

 MMsINC code: MMs03532233
Type: Neutral
Formula: C17H20N2O2
SMILES:   O(C)c1cc2c(cc1OC)CCNC2c1ncccc1C
InChI:   InChI=1/C17H20N2O2/c1-11-5-4-7-18-16(11)17-13-10-15(21-3)14(20-2)9-12(13)6-8-19-17/h4-5,7,9-10,17,19H,6,8H2,1-3H3/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.762 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 284.359 g/mol  logS: -2.23316  SlogP: 2.73779  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.185554  Sterimol/B1: 1.969  Sterimol/B2: 5.90861  Sterimol/B3: 6.06245
  Sterimol/B4: 6.78089  Sterimol/L: 13.6103 
 
 Surface and Volume Properties
  Accessible surface: 511.963  Positive charged surface: 401.702  Negative charged surface: 110.261  Volume: 284.625
  Hydrophobic surface: 471.089  Hydrophilic surface: 40.874
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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


MMs03532234
PUBCHEM-ZINC06079663