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ENAMINE-ZINC03354697

 MMsINC code: MMs01391899
Type: Neutral
Formula: C16H21N3O
SMILES:   O=C(NCCCN(C)C)c1cc(nc2c1cccc2)C
InChI:   InChI=1/C16H21N3O/c1-12-11-14(13-7-4-5-8-15(13)18-12)16(20)17-9-6-10-19(2)3/h4-5,7-8,11H,6,9-10H2,1-3H3,(H,17,20)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.5437 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 271.364 g/mol  logS: -2.5326  SlogP: 2.22472  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0195456  Sterimol/B1: 1.969  Sterimol/B2: 2.73627  Sterimol/B3: 3.36521
  Sterimol/B4: 8.78331  Sterimol/L: 17.0756 
 
 Surface and Volume Properties
  Accessible surface: 546.754  Positive charged surface: 404.455  Negative charged surface: 137.257  Volume: 282.5
  Hydrophobic surface: 492.182  Hydrophilic surface: 54.572
 
 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


MMs01391900
ENAMINE-ZINC03354697