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ENAMINE-ZINC07064416

 MMsINC code: MMs01722378
Type: Ionized
Formula: C24H25F3NO2+
SMILES:   Fc1ccc(cc1)C(OCC(O)C[NH2+]C(C)c1ccc(F)cc1)c1ccc(F)cc1
InChI:   InChI=1/C24H24F3NO2/c1-16(17-2-8-20(25)9-3-17)28-14-23(29)15-30-24(18-4-10-21(26)11-5-18)19-6-12-22(27)13-7-19/h2-13,16,23-24,28-29H,14-15H2,1H3/p+1/t16-,23+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.0618 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.463 g/mol  logS: -5.78904  SlogP: 4.0864  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0834576  Sterimol/B1: 3.19482  Sterimol/B2: 4.25047  Sterimol/B3: 5.10235
  Sterimol/B4: 7.71306  Sterimol/L: 18.9598 
 
 Surface and Volume Properties
  Accessible surface: 722.107  Positive charged surface: 406.103  Negative charged surface: 316.004  Volume: 399.375
  Hydrophobic surface: 663.706  Hydrophilic surface: 58.401
 
 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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Parent related molecule:


MMs01722377
ENAMINE-ZINC07064416