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CHEMDIV-ZINC03661404

 MMsINC code: MMs00915833
Type: Neutral
Formula: C30H26FN3O3
SMILES:   Fc1ccc(cc1)CN1C(C(c2c(cccc2)C1=O)C(=O)NCc1cccnc1)c1ccc(OC)cc
1
InChI:   InChI=1/C30H26FN3O3/c1-37-24-14-10-22(11-15-24)28-27(29(35)33-18-21-5-4-16-32-17-21)25-6-2-3-7-26(25)30(36)34(28)19-20-8-12-23(31)13-9-20/h2-17,27-28H,18-19H2,1H3,(H,33,35)/t27-,28-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=148.148 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 495.554 g/mol  logS: -6.04694  SlogP: 5.6549  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.119437  Sterimol/B1: 2.18275  Sterimol/B2: 2.90946  Sterimol/B3: 4.85794
  Sterimol/B4: 11.7057  Sterimol/L: 17.1276 
 
 Surface and Volume Properties
  Accessible surface: 726.118  Positive charged surface: 458.326  Negative charged surface: 267.793  Volume: 467
  Hydrophobic surface: 650.851  Hydrophilic surface: 75.267
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.