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PUBCHEM-ZINC05737239

 MMsINC code: MMs03366563
Type: Neutral
Formula: C26H28N3O+
SMILES:   O=C(NC(CCCC)c1[n+](c2c([nH]1)cccc2)Cc1ccccc1)c1ccccc1
InChI:   InChI=1/C26H27N3O/c1-2-3-16-23(28-26(30)21-14-8-5-9-15-21)25-27-22-17-10-11-18-24(22)29(25)19-20-12-6-4-7-13-20/h4-15,17-18,23H,2-3,16,19H2,1H3,(H,28,30)/p+1/t23-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.2932 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.53 g/mol  logS: -6.74737  SlogP: 5.5269  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.369769  Sterimol/B1: 2.48896  Sterimol/B2: 4.84283  Sterimol/B3: 6.77341
  Sterimol/B4: 9.91104  Sterimol/L: 15.1154 
 
 Surface and Volume Properties
  Accessible surface: 706.466  Positive charged surface: 428.344  Negative charged surface: 278.122  Volume: 414.25
  Hydrophobic surface: 630.366  Hydrophilic surface: 76.1
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.