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ENAMINE-ZINC06601983

 MMsINC code: MMs01683085
Type: Ionized
Formula: C23H27FN3O2+
SMILES:   Fc1ccc(cc1)C([NH+]1CCOCC1)CNC(=O)c1cc2c([nH]c(C)c2C)cc1
InChI:   InChI=1/C23H26FN3O2/c1-15-16(2)26-21-8-5-18(13-20(15)21)23(28)25-14-22(27-9-11-29-12-10-27)17-3-6-19(24)7-4-17/h3-8,13,22,26H,9-12,14H2,1-2H3,(H,25,28)/p+1/t22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.1747 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.486 g/mol  logS: -4.52263  SlogP: 2.40554  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0638888  Sterimol/B1: 2.39474  Sterimol/B2: 3.58767  Sterimol/B3: 4.8159
  Sterimol/B4: 7.88764  Sterimol/L: 18.9129 
 
 Surface and Volume Properties
  Accessible surface: 668.746  Positive charged surface: 448.169  Negative charged surface: 215.329  Volume: 390.75
  Hydrophobic surface: 592.005  Hydrophilic surface: 76.741
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  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:


MMs01683084
ENAMINE-ZINC06601983