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PUBCHEM-ZINC04158238

 MMsINC code: MMs03095011
Type: Neutral
Formula: C29H29FN4O3
SMILES:   Fc1cc(ccc1)C(CC(=O)N1CCN(CC1)C(=O)C)c1n2c(nc1)C(OCc1ccccc1)=
CC=C2
InChI:   InChI=1/C29H29FN4O3/c1-21(35)32-13-15-33(16-14-32)28(36)18-25(23-9-5-10-24(30)17-23)26-19-31-29-27(11-6-12-34(26)29)37-20-22-7-3-2-4-8-22/h2-12,17,19,25H,13-16,18,20H2,1H3/t25-/m0/s1

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Potential Energy
Epot(MMFF94)=124.518 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 500.574 g/mol  logS: -4.7667  SlogP: 4.5433  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0722799  Sterimol/B1: 2.15761  Sterimol/B2: 4.72249  Sterimol/B3: 5.6049
  Sterimol/B4: 11.3012  Sterimol/L: 21.5437 
 
 Surface and Volume Properties
  Accessible surface: 809.454  Positive charged surface: 504.641  Negative charged surface: 304.813  Volume: 475.25
  Hydrophobic surface: 727.802  Hydrophilic surface: 81.652
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.