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PUBCHEM-ZINC00201998

 MMsINC code: MMs02638924
Type: Ionized
Formula: C22H28N3+
SMILES:   [NH+]1(CCN(CC1)c1cccc(C)c1C)Cc1c2c([nH]c1C)cccc2
InChI:   InChI=1/C22H27N3/c1-16-7-6-10-22(17(16)2)25-13-11-24(12-14-25)15-20-18(3)23-21-9-5-4-8-19(20)21/h4-10,23H,11-15H2,1-3H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.5093 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 334.487 g/mol  logS: -4.34021  SlogP: 3.26466  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0958796  Sterimol/B1: 3.95126  Sterimol/B2: 3.96953  Sterimol/B3: 4.51318
  Sterimol/B4: 5.6182  Sterimol/L: 17.4071 
 
 Surface and Volume Properties
  Accessible surface: 616.819  Positive charged surface: 416.798  Negative charged surface: 196.332  Volume: 365.25
  Hydrophobic surface: 565.393  Hydrophilic surface: 51.426
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 0  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:


MMs02638923
PUBCHEM-ZINC00201998