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ENAMINE-ZINC03224753

 MMsINC code: MMs01315407
Type: Ionized
Formula: C21H27FN3O+
SMILES:   Fc1ccc(cc1)C(=O)NC(C([NH+]1CCN(CC1)C)c1ccccc1)C
InChI:   InChI=1/C21H26FN3O/c1-16(23-21(26)18-8-10-19(22)11-9-18)20(17-6-4-3-5-7-17)25-14-12-24(2)13-15-25/h3-11,16,20H,12-15H2,1-2H3,(H,23,26)/p+1/t16-,20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.8967 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 356.465 g/mol  logS: -3.84133  SlogP: 1.6111  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.281403  Sterimol/B1: 2.27896  Sterimol/B2: 4.73376  Sterimol/B3: 7.05019
  Sterimol/B4: 8.0187  Sterimol/L: 14.202 
 
 Surface and Volume Properties
  Accessible surface: 619.48  Positive charged surface: 432.273  Negative charged surface: 187.207  Volume: 365.375
  Hydrophobic surface: 577.331  Hydrophilic surface: 42.149
 
 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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MMs01315406
ENAMINE-ZINC03224753