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PUBCHEM-ZINC06426268

 MMsINC code: MMs03725833
Type: Ionized
Formula: C26H28N3+
SMILES:   [NH+](CCCNc1cc(nc2c1cccc2)\C=C\c1c2c(ccc1)cccc2)(C)C
InChI:   InChI=1/C26H27N3/c1-29(2)18-8-17-27-26-19-22(28-25-14-6-5-13-24(25)26)16-15-21-11-7-10-20-9-3-4-12-23(20)21/h3-7,9-16,19H,8,17-18H2,1-2H3,(H,27,28)/p+1/b16-15+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.4817 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.531 g/mol  logS: -6.12323  SlogP: 4.5049  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0620392  Sterimol/B1: 2.25253  Sterimol/B2: 3.70026  Sterimol/B3: 5.76136
  Sterimol/B4: 11.1978  Sterimol/L: 19.6697 
 
 Surface and Volume Properties
  Accessible surface: 741.01  Positive charged surface: 503.08  Negative charged surface: 220.311  Volume: 410.625
  Hydrophobic surface: 654.198  Hydrophilic surface: 86.812
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:


MMs03725832
PUBCHEM-ZINC06426268