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PUBCHEM-ZINC03688830

MMsINC code: MMs03042787

Type: Ionized
Formula: C26H29N2O2+
SMILES:   O(Cc1ccccc1)c1cc2c([nH]c(-c3cc(OC)ccc3)c2CCCC[NH3+])cc1
InChI:   InChI=1/C26H28N2O2/c1-29-21-11-7-10-20(16-21)26-23(12-5-6-15-27)24-17-22(13-14-25(24)28-26)30-18-19-8-3-2-4-9-19/h2-4,7-11,13-14,16-17,28H,5-6,12,15,18,27H2,1H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=72.7659 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.53 g/mol  logS: -6.04416  SlogP: 5.25347  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0603325  Sterimol/B1: 2.49524  Sterimol/B2: 4.25581  Sterimol/B3: 5.93008
  Sterimol/B4: 8.77014  Sterimol/L: 20.5264 
 
 Surface and Volume Properties
  Accessible surface: 770.782  Positive charged surface: 553.037  Negative charged surface: 212.391  Volume: 420
  Hydrophobic surface: 649.479  Hydrophilic surface: 121.303
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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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MMs03042786
PUBCHEM-ZINC03688830