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COMGENEX-ZINC04527488

 MMsINC code: MMs01145462
Type: Neutral
Formula: C24H27N3O4
SMILES:   O=C1NC(C(C(OC)=O)=C(N1CCCC)C)c1cc(NC(=O)c2ccccc2)ccc1
InChI:   InChI=1/C24H27N3O4/c1-4-5-14-27-16(2)20(23(29)31-3)21(26-24(27)30)18-12-9-13-19(15-18)25-22(28)17-10-7-6-8-11-17/h6-13,15,21H,4-5,14H2,1-3H3,(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)=88.9914 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 421.497 g/mol  logS: -5.42576  SlogP: 4.3478  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0730871  Sterimol/B1: 2.39437  Sterimol/B2: 3.3023  Sterimol/B3: 6.16064
  Sterimol/B4: 7.07117  Sterimol/L: 20.9263 
 
 Surface and Volume Properties
  Accessible surface: 699.639  Positive charged surface: 457.437  Negative charged surface: 242.202  Volume: 407.625
  Hydrophobic surface: 563.484  Hydrophilic surface: 136.155
 
 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.