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PUBCHEM-ZINC05161535

 MMsINC code: MMs03216981
Type: Ionized
Formula: C13H15N2O+
SMILES:   Oc1cc2cc(n(c2cc1)C)C[NH2+]CC#C
InChI:   InChI=1/C13H14N2O/c1-3-6-14-9-11-7-10-8-12(16)4-5-13(10)15(11)2/h1,4-5,7-8,14,16H,6,9H2,2H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=5.29579 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 215.276 g/mol  logS: -1.99452  SlogP: 1.20611  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0874923  Sterimol/B1: 2.00236  Sterimol/B2: 3.47966  Sterimol/B3: 4.18232
  Sterimol/B4: 6.44586  Sterimol/L: 14.5111 
 
 Surface and Volume Properties
  Accessible surface: 461.586  Positive charged surface: 283.08  Negative charged surface: 173.865  Volume: 227
  Hydrophobic surface: 359.145  Hydrophilic surface: 102.441
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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:


MMs03216980
PUBCHEM-ZINC05161535