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ENAMINE-ZINC06510541

MMsINC code: MMs01667049

Type: Ionized
Formula: C23H27FN3O2+
SMILES:   Fc1ccc(cc1)C([NH+]1CCOCC1)CNC(=O)CCc1c2c([nH]c1)cccc2
InChI:   InChI=1/C23H26FN3O2/c24-19-8-5-17(6-9-19)22(27-11-13-29-14-12-27)16-26-23(28)10-7-18-15-25-21-4-2-1-3-20(18)21/h1-6,8-9,15,22,25H,7,10-14,16H2,(H,26,28)/p+1/t22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=67.9378 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.486 g/mol  logS: -3.99216  SlogP: 2.10767  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0603509  Sterimol/B1: 2.56724  Sterimol/B2: 3.74032  Sterimol/B3: 3.77357
  Sterimol/B4: 7.85049  Sterimol/L: 18.7274 
 
 Surface and Volume Properties
  Accessible surface: 677.282  Positive charged surface: 455.144  Negative charged surface: 218.158  Volume: 392.625
  Hydrophobic surface: 586.02  Hydrophilic surface: 91.262
 
 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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MMs01667048
ENAMINE-ZINC06510541