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ENAMINE-ZINC04845986

 MMsINC code: MMs01557040
Type: Neutral
Formula: C23H25F2N2O3+
SMILES:   Fc1ccc(cc1)C1N(CC[NH+](CC)CC)C(=O)C(=O)C1C(=O)c1ccc(F)cc1
InChI:   InChI=1/C23H24F2N2O3/c1-3-26(4-2)13-14-27-20(15-5-9-17(24)10-6-15)19(22(29)23(27)30)21(28)16-7-11-18(25)12-8-16/h5-12,19-20H,3-4,13-14H2,1-2H3/p+1/t19-,20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.4099 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.46 g/mol  logS: -4.87882  SlogP: 1.9365  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.113188  Sterimol/B1: 3.39561  Sterimol/B2: 3.8951  Sterimol/B3: 4.7766
  Sterimol/B4: 7.9446  Sterimol/L: 16.8758 
 
 Surface and Volume Properties
  Accessible surface: 646.565  Positive charged surface: 379.253  Negative charged surface: 267.312  Volume: 394
  Hydrophobic surface: 493.405  Hydrophilic surface: 153.16
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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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Ions/Tautomers related molecules


MMs01557041
ENAMINE-ZINC04845986