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PUBCHEM-ZINC03687361

 MMsINC code: MMs03041989
Type: Ionized
Formula: C26H29N2O2+
SMILES:   O(c1ccccc1-c1[nH]c2c(cc(OCC)cc2)c1CCCC[NH3+])c1ccccc1
InChI:   InChI=1/C26H28N2O2/c1-2-29-20-15-16-24-23(18-20)21(12-8-9-17-27)26(28-24)22-13-6-7-14-25(22)30-19-10-4-3-5-11-19/h3-7,10-11,13-16,18,28H,2,8-9,12,17,27H2,1H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.515 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.53 g/mol  logS: -6.3358  SlogP: 5.59047  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.264188  Sterimol/B1: 4.21461  Sterimol/B2: 5.83452  Sterimol/B3: 7.52004
  Sterimol/B4: 7.68254  Sterimol/L: 16.6862 
 
 Surface and Volume Properties
  Accessible surface: 740.504  Positive charged surface: 513.611  Negative charged surface: 221.76  Volume: 419.625
  Hydrophobic surface: 609.986  Hydrophilic surface: 130.518
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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:


MMs03041988
PUBCHEM-ZINC03687361