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CHEMDIV-ZINC04757082

 MMsINC code: MMs00947036
Type: Neutral
Formula: C25H29FN2O3
SMILES:   Fc1ccc(cc1)C1N(C(=O)CCC1C(=O)NC1CCCCC1)c1ccc(OC)cc1
InChI:   InChI=1/C25H29FN2O3/c1-31-21-13-11-20(12-14-21)28-23(29)16-15-22(24(28)17-7-9-18(26)10-8-17)25(30)27-19-5-3-2-4-6-19/h7-14,19,22,24H,2-6,15-16H2,1H3,(H,27,30)/t22-,24-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=161.342 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 424.516 g/mol  logS: -5.22696  SlogP: 4.863  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.172056  Sterimol/B1: 2.49225  Sterimol/B2: 3.36738  Sterimol/B3: 6.38209
  Sterimol/B4: 7.87751  Sterimol/L: 16.6643 
 
 Surface and Volume Properties
  Accessible surface: 648.049  Positive charged surface: 440.171  Negative charged surface: 207.878  Volume: 402.875
  Hydrophobic surface: 592.649  Hydrophilic surface: 55.4
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  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: no related molecules available.