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ASINEX-ZINC04861481

 MMsINC code: MMs00388162
Type: Neutral
Formula: C25H31FN2O3
SMILES:   Fc1ccc(cc1)C(N(C(=O)CCOC)c1cc(ccc1)C)C(=O)NC1CCCCC1
InChI:   InChI=1/C25H31FN2O3/c1-18-7-6-10-22(17-18)28(23(29)15-16-31-2)24(19-11-13-20(26)14-12-19)25(30)27-21-8-4-3-5-9-21/h6-7,10-14,17,21,24H,3-5,8-9,15-16H2,1-2H3,(H,27,30)/t24-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=115.409 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 426.532 g/mol  logS: -5.68605  SlogP: 4.78932  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.201538  Sterimol/B1: 1.99582  Sterimol/B2: 5.43731  Sterimol/B3: 8.03739
  Sterimol/B4: 8.85638  Sterimol/L: 15.8879 
 
 Surface and Volume Properties
  Accessible surface: 721.113  Positive charged surface: 520.192  Negative charged surface: 200.92  Volume: 424
  Hydrophobic surface: 668.424  Hydrophilic surface: 52.689
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules: no related molecules available.