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PUBCHEM-ZINC05549517

 MMsINC code: MMs03304159
Type: Ionized
Formula: C21H28N4+2
SMILES:   [NH+](CCC[NH+]1CCc2c([nH]c3c2cccc3)C1c1cccnc1)(C)C
InChI:   InChI=1/C21H26N4/c1-24(2)12-6-13-25-14-10-18-17-8-3-4-9-19(17)23-20(18)21(25)16-7-5-11-22-15-16/h3-5,7-9,11,15,21,23H,6,10,12-14H2,1-2H3/p+2/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.9011 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 336.483 g/mol  logS: -2.44366  SlogP: 0.72337  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0576176  Sterimol/B1: 3.55417  Sterimol/B2: 3.66717  Sterimol/B3: 4.94171
  Sterimol/B4: 6.75665  Sterimol/L: 17.8896 
 
 Surface and Volume Properties
  Accessible surface: 631.741  Positive charged surface: 494.421  Negative charged surface: 131.027  Volume: 361.25
  Hydrophobic surface: 529.565  Hydrophilic surface: 102.176
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 2
  Chiral centers: 1
 
 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:


MMs03304158
PUBCHEM-ZINC05549517