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PUBCHEM-ZINC06005955

 MMsINC code: MMs03485156
Type: Neutral
Formula: C25H26N3O+
SMILES:   O=C(NC(Cc1ccccc1)c1[n+](c2c([nH]1)cccc2)CC)c1cc(ccc1)C
InChI:   InChI=1/C25H25N3O/c1-3-28-23-15-8-7-14-21(23)26-24(28)22(17-19-11-5-4-6-12-19)27-25(29)20-13-9-10-18(2)16-20/h4-16,22H,3,17H2,1-2H3,(H,27,29)/p+1/t22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.6806 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.503 g/mol  logS: -6.05055  SlogP: 4.85939  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.159749  Sterimol/B1: 3.02645  Sterimol/B2: 5.28516  Sterimol/B3: 5.60734
  Sterimol/B4: 7.48455  Sterimol/L: 15.678 
 
 Surface and Volume Properties
  Accessible surface: 680.901  Positive charged surface: 401.452  Negative charged surface: 279.449  Volume: 397.25
  Hydrophobic surface: 598.252  Hydrophilic surface: 82.649
 
 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.