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COMGENEX-ZINC04586048

 MMsINC code: MMs01149038
Type: Neutral
Formula: C24H35N3O4
SMILES:   O=C1NC(C(C(OCC)=O)=C(N1C)C)c1cc(NC(=O)CC(CC(C)(C)C)C)ccc1
InChI:   InChI=1/C24H35N3O4/c1-8-31-22(29)20-16(3)27(7)23(30)26-21(20)17-10-9-11-18(13-17)25-19(28)12-15(2)14-24(4,5)6/h9-11,13,15,21H,8,12,14H2,1-7H3,(H,25,28)(H,26,30)/t15-,21+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=117.947 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 429.561 g/mol  logS: -6.24132  SlogP: 4.7162  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.055206  Sterimol/B1: 2.36051  Sterimol/B2: 2.52781  Sterimol/B3: 4.84594
  Sterimol/B4: 7.88288  Sterimol/L: 20.3952 
 
 Surface and Volume Properties
  Accessible surface: 713.089  Positive charged surface: 504.131  Negative charged surface: 208.958  Volume: 431.375
  Hydrophobic surface: 524.681  Hydrophilic surface: 188.408
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.