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PUBCHEM-ZINC03193125

 MMsINC code: MMs03006766
Type: Ionized
Formula: C15H22N3O+
SMILES:   OCC[NH2+]CC\N=C\c1c2c(n(C)c1C)cccc2
InChI:   InChI=1/C15H21N3O/c1-12-14(11-17-8-7-16-9-10-19)13-5-3-4-6-15(13)18(12)2/h3-6,11,16,19H,7-10H2,1-2H3/p+1/b17-11+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.6452 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 260.361 g/mol  logS: -1.52307  SlogP: 0.82052  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0182874  Sterimol/B1: 1.969  Sterimol/B2: 2.49642  Sterimol/B3: 2.9038
  Sterimol/B4: 8.59591  Sterimol/L: 16.4853 
 
 Surface and Volume Properties
  Accessible surface: 543.037  Positive charged surface: 414.18  Negative charged surface: 124.012  Volume: 278.25
  Hydrophobic surface: 443.691  Hydrophilic surface: 99.346
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 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:


MMs03006765
PUBCHEM-ZINC03193125