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PUBCHEM-ZINC03741723

 MMsINC code: MMs03067089
Type: Ionized
Formula: C26H29N2O+
SMILES:   O(c1ccccc1-c1[nH]c2c(cc(cc2C)C)c1CCCC[NH3+])c1ccccc1
InChI:   InChI=1/C26H28N2O/c1-18-16-19(2)25-23(17-18)21(12-8-9-15-27)26(28-25)22-13-6-7-14-24(22)29-20-10-4-3-5-11-20/h3-7,10-11,13-14,16-17,28H,8-9,12,15,27H2,1-2H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.7062 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.531 g/mol  logS: -6.5926  SlogP: 5.80861  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.324878  Sterimol/B1: 2.98827  Sterimol/B2: 6.3288  Sterimol/B3: 6.70938
  Sterimol/B4: 8.45497  Sterimol/L: 14.8623 
 
 Surface and Volume Properties
  Accessible surface: 722.4  Positive charged surface: 487.381  Negative charged surface: 230.441  Volume: 412.875
  Hydrophobic surface: 627.161  Hydrophilic surface: 95.239
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 0  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:


MMs03067088
PUBCHEM-ZINC03741723