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PUBCHEM-ZINC05832914

 MMsINC code: MMs03406431
Type: Ionized
Formula: C17H22N3O+
SMILES:   O=C1N2CC([NH+](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)/p+1/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)=43.2596 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 284.383 g/mol  logS: -3.78302  SlogP: 2.2242  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.164819  Sterimol/B1: 3.34123  Sterimol/B2: 4.19794  Sterimol/B3: 4.99028
  Sterimol/B4: 7.20444  Sterimol/L: 14.7565 
 
 Surface and Volume Properties
  Accessible surface: 551.86  Positive charged surface: 366.411  Negative charged surface: 185.449  Volume: 295.875
  Hydrophobic surface: 423.894  Hydrophilic surface: 127.966
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs03406430
PUBCHEM-ZINC05832914