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PUBCHEM-ZINC03688141

 MMsINC code: MMs03042523
Type: Ionized
Formula: C21H24N3O2+
SMILES:   O(C)c1c(cccc1OC)-c1[nH]c2c(cc(cc2)C#N)c1CCCC[NH3+]
InChI:   InChI=1/C21H23N3O2/c1-25-19-8-5-7-16(21(19)26-2)20-15(6-3-4-11-22)17-12-14(13-23)9-10-18(17)24-20/h5,7-10,12,24H,3-4,6,11,22H2,1-2H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.8976 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 350.442 g/mol  logS: -4.62719  SlogP: 3.28835  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.117937  Sterimol/B1: 3.83777  Sterimol/B2: 3.97211  Sterimol/B3: 6.56788
  Sterimol/B4: 7.394  Sterimol/L: 16.499 
 
 Surface and Volume Properties
  Accessible surface: 648.83  Positive charged surface: 484.04  Negative charged surface: 160.778  Volume: 359
  Hydrophobic surface: 459.183  Hydrophilic surface: 189.647
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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:


MMs03042522
PUBCHEM-ZINC03688141