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PUBCHEM-ZINC05161534

 MMsINC code: MMs03216978
Type: Neutral
Formula: C17H22N4O
SMILES:   Oc1cc2c3c(n(c2cc1)C)ccnc3NCCCN(C)C
InChI:   InChI=1/C17H22N4O/c1-20(2)10-4-8-18-17-16-13-11-12(22)5-6-14(13)21(3)15(16)7-9-19-17/h5-7,9,11,22H,4,8,10H2,1-3H3,(H,18,19)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.6883 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 298.39 g/mol  logS: -2.00276  SlogP: 3.1549  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0229964  Sterimol/B1: 3.12452  Sterimol/B2: 3.15687  Sterimol/B3: 4.72225
  Sterimol/B4: 7.31178  Sterimol/L: 16.5369 
 
 Surface and Volume Properties
  Accessible surface: 574.656  Positive charged surface: 452.898  Negative charged surface: 110.362  Volume: 303.5
  Hydrophobic surface: 497.151  Hydrophilic surface: 77.505
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs03216979
PUBCHEM-ZINC05161534