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PUBCHEM-ZINC05977377

 MMsINC code: MMs03472818
Type: Ionized
Formula: C24H28N3+
SMILES:   [NH3+]CCCCc1c2c([nH]c1-c1cc3c(nc1)cccc3)c(ccc2)C(C)C
InChI:   InChI=1/C24H27N3/c1-16(2)19-10-7-11-21-20(9-5-6-13-25)23(27-24(19)21)18-14-17-8-3-4-12-22(17)26-15-18/h3-4,7-8,10-12,14-16,27H,5-6,9,13,25H2,1-2H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.7933 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 358.509 g/mol  logS: -5.95495  SlogP: 5.07107  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.106366  Sterimol/B1: 3.39218  Sterimol/B2: 4.70967  Sterimol/B3: 6.10021
  Sterimol/B4: 7.73564  Sterimol/L: 14.621 
 
 Surface and Volume Properties
  Accessible surface: 690.49  Positive charged surface: 481.866  Negative charged surface: 198.821  Volume: 385.875
  Hydrophobic surface: 534.812  Hydrophilic surface: 155.678
 
 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: 1  Oprea's lead like rule: 1
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Parent related molecule:


MMs03472817
PUBCHEM-ZINC05977377