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IBS-ZINC05501246

 MMsINC code: MMs01954222
Type: Ionized
Formula: C26H30ClFNO+
SMILES:   Clc1ccc(cc1)C([NH2+]CCC(c1ccc(OC(C)C)cc1)c1ccc(F)cc1)C
InChI:   InChI=1/C26H29ClFNO/c1-18(2)30-25-14-8-22(9-15-25)26(21-6-12-24(28)13-7-21)16-17-29-19(3)20-4-10-23(27)11-5-20/h4-15,18-19,26,29H,16-17H2,1-3H3/p+1/t19-,26-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.6351 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 426.983 g/mol  logS: -6.83587  SlogP: 6.2084  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0882819  Sterimol/B1: 4.14705  Sterimol/B2: 4.48684  Sterimol/B3: 4.78203
  Sterimol/B4: 8.86024  Sterimol/L: 20.1598 
 
 Surface and Volume Properties
  Accessible surface: 776.005  Positive charged surface: 444.352  Negative charged surface: 331.653  Volume: 434.25
  Hydrophobic surface: 696.592  Hydrophilic surface: 79.413
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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: 1  Oprea's lead like rule: 1
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Parent related molecule:


MMs01954221
IBS-ZINC05501246