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IBS-ZINC05501237

 MMsINC code: MMs01954217
Type: Neutral
Formula: C26H29ClFNO
SMILES:   Clc1ccc(cc1)C(NCCC(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/t19-,26+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.233 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 425.975 g/mol  logS: -6.86026  SlogP: 7.2346  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0814942  Sterimol/B1: 4.05001  Sterimol/B2: 4.91452  Sterimol/B3: 5.00575
  Sterimol/B4: 8.85719  Sterimol/L: 19.7859 
 
 Surface and Volume Properties
  Accessible surface: 758.111  Positive charged surface: 418.671  Negative charged surface: 339.439  Volume: 428.125
  Hydrophobic surface: 681.303  Hydrophilic surface: 76.808
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules


MMs01954218
IBS-ZINC05501237