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PUBCHEM-ZINC05794595

 MMsINC code: MMs03389220
Type: Neutral
Formula: C24H24N3O+
SMILES:   OC(Cn1c2c(c3c1cccc3)cccc2)C[n+]1c2c([nH]c1CC)cccc2
InChI:   InChI=1/C24H23N3O/c1-2-24-25-20-11-5-8-14-23(20)27(24)16-17(28)15-26-21-12-6-3-9-18(21)19-10-4-7-13-22(19)26/h3-14,17,28H,2,15-16H2,1H3/p+1/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.8715 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.476 g/mol  logS: -5.49065  SlogP: 4.71957  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0901413  Sterimol/B1: 2.44535  Sterimol/B2: 2.71377  Sterimol/B3: 4.40698
  Sterimol/B4: 9.47099  Sterimol/L: 14.9125 
 
 Surface and Volume Properties
  Accessible surface: 610.402  Positive charged surface: 366.007  Negative charged surface: 234.97  Volume: 374.375
  Hydrophobic surface: 530.939  Hydrophilic surface: 79.463
 
 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: 0
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Ions/Tautomers related molecules: no related molecules available.