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PUBCHEM-ZINC00299295

 MMsINC code: MMs02651667
Type: Neutral
Formula: C17H27N3O
SMILES:   O=C(NCCC(C)C)C1CCN(CC1)Cc1cccnc1
InChI:   InChI=1/C17H27N3O/c1-14(2)5-9-19-17(21)16-6-10-20(11-7-16)13-15-4-3-8-18-12-15/h3-4,8,12,14,16H,5-7,9-11,13H2,1-2H3,(H,19,21)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.2506 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 289.423 g/mol  logS: -2.03904  SlogP: 2.7223  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0613088  Sterimol/B1: 2.21976  Sterimol/B2: 4.33212  Sterimol/B3: 5.01428
  Sterimol/B4: 5.89525  Sterimol/L: 17.4173 
 
 Surface and Volume Properties
  Accessible surface: 584.355  Positive charged surface: 454.237  Negative charged surface: 130.118  Volume: 310.125
  Hydrophobic surface: 481.51  Hydrophilic surface: 102.845
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs02651668
PUBCHEM-ZINC00299295