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COMGENEX-ZINC04711836

 MMsINC code: MMs01154433
Type: Neutral
Formula: C24H27N3O4
SMILES:   O=C1NC(C(C(OC)=O)=C(N1CCC)C)c1ccc(NC(=O)c2ccccc2C)cc1
InChI:   InChI=1/C24H27N3O4/c1-5-14-27-16(3)20(23(29)31-4)21(26-24(27)30)17-10-12-18(13-11-17)25-22(28)19-9-7-6-8-15(19)2/h6-13,21H,5,14H2,1-4H3,(H,25,28)(H,26,30)/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.427 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 421.497 g/mol  logS: -5.38446  SlogP: 4.26612  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.070815  Sterimol/B1: 2.29997  Sterimol/B2: 3.36948  Sterimol/B3: 5.07894
  Sterimol/B4: 9.03634  Sterimol/L: 19.4549 
 
 Surface and Volume Properties
  Accessible surface: 694.961  Positive charged surface: 463.344  Negative charged surface: 231.617  Volume: 407.5
  Hydrophobic surface: 564.456  Hydrophilic surface: 130.505
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.