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PUBCHEM-ZINC06424680

 MMsINC code: MMs03724334
Type: Ionized
Formula: C16H22N3O+
SMILES:   O=C1N2CC([NH+](Cc3c2c(N1)ccc3)CC(C)=C)CC
InChI:   InChI=1/C16H21N3O/c1-4-13-10-19-15-12(9-18(13)8-11(2)3)6-5-7-14(15)17-16(19)20/h5-7,13H,2,4,8-10H2,1,3H3,(H,17,20)/p+1/t13-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.8318 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 272.372 g/mol  logS: -2.53862  SlogP: 2.0581  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.168241  Sterimol/B1: 2.14353  Sterimol/B2: 2.49408  Sterimol/B3: 4.99013
  Sterimol/B4: 9.05257  Sterimol/L: 12.6077 
 
 Surface and Volume Properties
  Accessible surface: 510.234  Positive charged surface: 341.993  Negative charged surface: 168.241  Volume: 281.625
  Hydrophobic surface: 373.373  Hydrophilic surface: 136.861
 
 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:


MMs03724333
PUBCHEM-ZINC06424680