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COMGENEX-ZINC04892500

 MMsINC code: MMs01166425
Type: Neutral
Formula: C15H21N3O
SMILES:   O=C1N(CC)C(=Nc2c1cccc2)C(NCCC)C
InChI:   InChI=1/C15H21N3O/c1-4-10-16-11(3)14-17-13-9-7-6-8-12(13)15(19)18(14)5-2/h6-9,11,16H,4-5,10H2,1-3H3/t11-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=42.313 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 259.353 g/mol  logS: -3.0358  SlogP: 2.5804  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.116016  Sterimol/B1: 2.60472  Sterimol/B2: 3.90745  Sterimol/B3: 5.06374
  Sterimol/B4: 6.66604  Sterimol/L: 14.8706 
 
 Surface and Volume Properties
  Accessible surface: 517.906  Positive charged surface: 348.257  Negative charged surface: 169.649  Volume: 271.125
  Hydrophobic surface: 404.391  Hydrophilic surface: 113.515
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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


MMs01166426
COMGENEX-ZINC04892500