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PUBCHEM-ZINC02006648

 MMsINC code: MMs02846635
Type: Ionized
Formula: C18H23N2O+
SMILES:   O(C)c1ccc2c(n(c3c2cccc3)CC[NH+](C)C)c1C
InChI:   InChI=1/C18H22N2O/c1-13-17(21-4)10-9-15-14-7-5-6-8-16(14)20(18(13)15)12-11-19(2)3/h5-10H,11-12H2,1-4H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.182 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 283.395 g/mol  logS: -3.49982  SlogP: 2.52242  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0645104  Sterimol/B1: 2.55832  Sterimol/B2: 2.83201  Sterimol/B3: 3.97106
  Sterimol/B4: 9.70396  Sterimol/L: 13.8454 
 
 Surface and Volume Properties
  Accessible surface: 537.366  Positive charged surface: 400.304  Negative charged surface: 126.207  Volume: 304.625
  Hydrophobic surface: 482.322  Hydrophilic surface: 55.044
 
 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:


MMs02846634
PUBCHEM-ZINC02006648