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PUBCHEM-ZINC05832914

 MMsINC code: MMs03406430
Type: Neutral
Formula: C17H21N3O
SMILES:   O=C1N2CC(N(Cc3c2c(N1)ccc3)C\C=C\C=C\C)C
InChI:   InChI=1/C17H21N3O/c1-3-4-5-6-10-19-12-14-8-7-9-15-16(14)20(11-13(19)2)17(21)18-15/h3-9,13H,10-12H2,1-2H3,(H,18,21)/b4-3+,6-5+/t13-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.1588 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 283.375 g/mol  logS: -3.80741  SlogP: 3.6413  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0875692  Sterimol/B1: 2.24563  Sterimol/B2: 4.54424  Sterimol/B3: 4.7363
  Sterimol/B4: 6.82002  Sterimol/L: 15.6018 
 
 Surface and Volume Properties
  Accessible surface: 540.812  Positive charged surface: 351.052  Negative charged surface: 189.76  Volume: 288
  Hydrophobic surface: 409.615  Hydrophilic surface: 131.197
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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


MMs03406431
PUBCHEM-ZINC05832914