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PUBCHEM-ZINC03609090

 MMsINC code: MMs03021170
Type: Ionized
Formula: C18H19N2O+
SMILES:   o1c(c(nc1CC[NH2+]C)-c1ccccc1)-c1ccccc1
InChI:   InChI=1/C18H18N2O/c1-19-13-12-16-20-17(14-8-4-2-5-9-14)18(21-16)15-10-6-3-7-11-15/h2-11,19H,12-13H2,1H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.1246 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 279.363 g/mol  logS: -4.59917  SlogP: 2.74427  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0492114  Sterimol/B1: 3.06569  Sterimol/B2: 3.20442  Sterimol/B3: 6.12748
  Sterimol/B4: 6.18811  Sterimol/L: 15.5611 
 
 Surface and Volume Properties
  Accessible surface: 561.439  Positive charged surface: 400.293  Negative charged surface: 161.145  Volume: 293.125
  Hydrophobic surface: 479.375  Hydrophilic surface: 82.064
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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:


MMs03021169
PUBCHEM-ZINC03609090