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PUBCHEM-ZINC05847963

 MMsINC code: MMs03414905
Type: Neutral
Formula: C25H24N3O+
SMILES:   O=C(NC(Cc1ccccc1)c1[n+](c2c([nH]1)cccc2)CC=C)c1ccccc1
InChI:   InChI=1/C25H23N3O/c1-2-17-28-23-16-10-9-15-21(23)26-24(28)22(18-19-11-5-3-6-12-19)27-25(29)20-13-7-4-8-14-20/h2-16,22H,1,17-18H2,(H,27,29)/p+1/t22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.108 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.487 g/mol  logS: -5.74565  SlogP: 4.71707  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.160524  Sterimol/B1: 2.54233  Sterimol/B2: 4.1089  Sterimol/B3: 6.87006
  Sterimol/B4: 8.46733  Sterimol/L: 16.0007 
 
 Surface and Volume Properties
  Accessible surface: 656.82  Positive charged surface: 383.458  Negative charged surface: 273.362  Volume: 390.625
  Hydrophobic surface: 560.311  Hydrophilic surface: 96.509
 
 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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Ions/Tautomers related molecules: no related molecules available.