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PUBCHEM-ZINC03689698

 MMsINC code: MMs03043232
Type: Ionized
Formula: C26H29N2O3+
SMILES:   O(c1cc2c([nH]c(-c3cccc(OC)c3OC)c2CCCC[NH3+])cc1)c1ccccc1
InChI:   InChI=1/C26H28N2O3/c1-29-24-13-8-12-21(26(24)30-2)25-20(11-6-7-16-27)22-17-19(14-15-23(22)28-25)31-18-9-4-3-5-10-18/h3-5,8-10,12-15,17,28H,6-7,11,16,27H2,1-2H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.8641 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.529 g/mol  logS: -6.05897  SlogP: 5.20897  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0851961  Sterimol/B1: 4.01731  Sterimol/B2: 4.1401  Sterimol/B3: 4.76845
  Sterimol/B4: 9.12387  Sterimol/L: 19.1898 
 
 Surface and Volume Properties
  Accessible surface: 752.345  Positive charged surface: 553.293  Negative charged surface: 195.411  Volume: 428.5
  Hydrophobic surface: 641.283  Hydrophilic surface: 111.062
 
 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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Parent related molecule:


MMs03043231
PUBCHEM-ZINC03689698