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PUBCHEM-ZINC06381352

 MMsINC code: MMs03695719
Type: Ionized
Formula: C17H24N3O+
SMILES:   O=C1N2c3c(C[NH+](CC2CCC)CC(C)=C)cccc3N1
InChI:   InChI=1/C17H23N3O/c1-4-6-14-11-19(9-12(2)3)10-13-7-5-8-15-16(13)20(14)17(21)18-15/h5,7-8,14H,2,4,6,9-11H2,1,3H3,(H,18,21)/p+1/t14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.149 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 286.399 g/mol  logS: -3.05384  SlogP: 2.4482  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.155906  Sterimol/B1: 2.70211  Sterimol/B2: 2.85935  Sterimol/B3: 4.69923
  Sterimol/B4: 8.80517  Sterimol/L: 13.7811 
 
 Surface and Volume Properties
  Accessible surface: 543.517  Positive charged surface: 373.629  Negative charged surface: 169.887  Volume: 299.5
  Hydrophobic surface: 407.573  Hydrophilic surface: 135.944
 
 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:


MMs03695718
PUBCHEM-ZINC06381352