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ANALYTICONDISCOVERY-ZINC04222643

 MMsINC code: MMs00031127
Type: Ionized
Formula: C26H37N2O2+
SMILES:   O(CC[NH+](C)C)c1cc(c2c(CC(CC2)C(C(=O)NCc2ccccc2)C)c1C)C
InChI:   InChI=1/C26H36N2O2/c1-18-15-25(30-14-13-28(4)5)20(3)24-16-22(11-12-23(18)24)19(2)26(29)27-17-21-9-7-6-8-10-21/h6-10,15,19,22H,11-14,16-17H2,1-5H3,(H,27,29)/p+1/t19-,22+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.5195 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.594 g/mol  logS: -5.40466  SlogP: 3.15048  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0487077  Sterimol/B1: 2.22049  Sterimol/B2: 3.05814  Sterimol/B3: 4.40081
  Sterimol/B4: 10.6488  Sterimol/L: 18.5867 
 
 Surface and Volume Properties
  Accessible surface: 766.013  Positive charged surface: 563.374  Negative charged surface: 202.639  Volume: 443.375
  Hydrophobic surface: 660.436  Hydrophilic surface: 105.577
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Parent related molecule:


MMs00031126
ANALYTICONDISCOVERY-ZINC04222643