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PUBCHEM-ZINC02019495

 MMsINC code: MMs02855122
Type: Ionized
Formula: C20H25N2O2+
SMILES:   O(C)c1ccc(-n2c3c(cc(OC)cc3)c(C[NH+](C)C)c2C)cc1
InChI:   InChI=1/C20H24N2O2/c1-14-19(13-21(2)3)18-12-17(24-5)10-11-20(18)22(14)15-6-8-16(23-4)9-7-15/h6-12H,13H2,1-5H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.994 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 325.432 g/mol  logS: -3.65386  SlogP: 2.86702  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0627575  Sterimol/B1: 2.14577  Sterimol/B2: 3.02207  Sterimol/B3: 4.72382
  Sterimol/B4: 9.27761  Sterimol/L: 16.1782 
 
 Surface and Volume Properties
  Accessible surface: 607.686  Positive charged surface: 471.61  Negative charged surface: 132.215  Volume: 342.625
  Hydrophobic surface: 533.512  Hydrophilic surface: 74.174
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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:


MMs02855121
PUBCHEM-ZINC02019495