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PUBCHEM-ZINC03725201

 MMsINC code: MMs03057719
Type: Ionized
Formula: C20H24ClF3N2O2+2
SMILES:   Clc1ccc(cc1C([NH+]1CC[NH2+]CC1)c1cc(OC)ccc1OC)C(F)(F)F
InChI:   InChI=1/C20H22ClF3N2O2/c1-27-14-4-6-18(28-2)16(12-14)19(26-9-7-25-8-10-26)15-11-13(20(22,23)24)3-5-17(15)21/h3-6,11-12,19,25H,7-10H2,1-2H3/p+2/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=128.429 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.871 g/mol  logS: -4.78283  SlogP: 2.3343  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.414548  Sterimol/B1: 3.1039  Sterimol/B2: 4.26385  Sterimol/B3: 7.5457
  Sterimol/B4: 9.22505  Sterimol/L: 13.0831 
 
 Surface and Volume Properties
  Accessible surface: 632.658  Positive charged surface: 420.791  Negative charged surface: 211.867  Volume: 372.25
  Hydrophobic surface: 456.18  Hydrophilic surface: 176.478
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 2
  Chiral centers: 1
 
 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:


MMs03057718
PUBCHEM-ZINC03725201