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PUBCHEM-ZINC04157835

 MMsINC code: MMs03094810
Type: Neutral
Formula: C25H28FN3O3
SMILES:   Fc1cc(ccc1)C(CC(=O)N1CC(CCC1)C(OCC)=O)c1n2c(nc1)C=C(C=C2)C
InChI:   InChI=1/C25H28FN3O3/c1-3-32-25(31)19-7-5-10-28(16-19)24(30)14-21(18-6-4-8-20(26)13-18)22-15-27-23-12-17(2)9-11-29(22)23/h4,6,8-9,11-13,15,19,21H,3,5,7,10,14,16H2,1-2H3/t19-,21-/m1/s1

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Potential Energy
Epot(MMFF94)=71.2036 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 437.515 g/mol  logS: -4.06425  SlogP: 4.2335  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0724394  Sterimol/B1: 3.8955  Sterimol/B2: 4.99271  Sterimol/B3: 5.25496
  Sterimol/B4: 5.80442  Sterimol/L: 21.8064 
 
 Surface and Volume Properties
  Accessible surface: 742.151  Positive charged surface: 486.301  Negative charged surface: 255.85  Volume: 421.625
  Hydrophobic surface: 647.288  Hydrophilic surface: 94.863
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.