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ENAMINE-ZINC00115819

 MMsINC code: MMs01224378
Type: Neutral
Formula: C16H21N3O
SMILES:   O=C(CN1CCN(CC1)C)c1c2c([nH]c1C)cccc2
InChI:   InChI=1/C16H21N3O/c1-12-16(13-5-3-4-6-14(13)17-12)15(20)11-19-9-7-18(2)8-10-19/h3-6,17H,7-11H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.684 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 271.364 g/mol  logS: -2.2377  SlogP: 1.90642  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0513006  Sterimol/B1: 2.10117  Sterimol/B2: 2.90496  Sterimol/B3: 4.06346
  Sterimol/B4: 8.44132  Sterimol/L: 15.6083 
 
 Surface and Volume Properties
  Accessible surface: 523.05  Positive charged surface: 381.584  Negative charged surface: 136.646  Volume: 277.75
  Hydrophobic surface: 467.511  Hydrophilic surface: 55.539
 
 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


MMs01224379
ENAMINE-ZINC00115819