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PUBCHEM-ZINC05832225

 MMsINC code: MMs03406106
Type: Ionized
Formula: C16H22N3O+
SMILES:   O=C1N2CC([NH+](Cc3c2c(N1)ccc3)C\C(=C/C)\C)C
InChI:   InChI=1/C16H21N3O/c1-4-11(2)8-18-10-13-6-5-7-14-15(13)19(9-12(18)3)16(20)17-14/h4-7,12H,8-10H2,1-3H3,(H,17,20)/p+1/b11-4-/t12-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.1653 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 272.372 g/mol  logS: -2.66725  SlogP: 2.0581  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.229008  Sterimol/B1: 2.16301  Sterimol/B2: 4.95584  Sterimol/B3: 5.49826
  Sterimol/B4: 6.04118  Sterimol/L: 12.3636 
 
 Surface and Volume Properties
  Accessible surface: 501.864  Positive charged surface: 339.679  Negative charged surface: 162.186  Volume: 282.375
  Hydrophobic surface: 385.362  Hydrophilic surface: 116.502
 
 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:


MMs03406105
PUBCHEM-ZINC05832225