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PUBCHEM-ZINC05419991

 MMsINC code: MMs03263570
Type: Ionized
Formula: C21H28N3+
SMILES:   [NH+](Cc1c2cc(ccc2n(CCc2ccc(nc2)C)c1C)C)(C)C
InChI:   InChI=1/C21H27N3/c1-15-6-9-21-19(12-15)20(14-23(4)5)17(3)24(21)11-10-18-8-7-16(2)22-13-18/h6-9,12-13H,10-11,14H2,1-5H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.9764 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 322.476 g/mol  logS: -3.08778  SlogP: 3.38153  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0403524  Sterimol/B1: 2.47608  Sterimol/B2: 3.08939  Sterimol/B3: 3.69343
  Sterimol/B4: 9.25633  Sterimol/L: 17.3995 
 
 Surface and Volume Properties
  Accessible surface: 624.806  Positive charged surface: 452.689  Negative charged surface: 167.615  Volume: 359.125
  Hydrophobic surface: 557.731  Hydrophilic surface: 67.075
 
 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:


MMs03263569
PUBCHEM-ZINC05419991