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COMGENEX-ZINC04606542

 MMsINC code: MMs01151518
Type: Neutral
Formula: C23H33N3O4
SMILES:   O=C1NC(C(C(OC(C)C)=O)=C(N1CC)C)c1cc(NC(=O)CC(C)(C)C)ccc1
InChI:   InChI=1/C23H33N3O4/c1-8-26-15(4)19(21(28)30-14(2)3)20(25-22(26)29)16-10-9-11-17(12-16)24-18(27)13-23(5,6)7/h9-12,14,20H,8,13H2,1-7H3,(H,24,27)(H,25,29)/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.4992 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.534 g/mol  logS: -5.35008  SlogP: 4.4686  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0624707  Sterimol/B1: 3.45687  Sterimol/B2: 3.91442  Sterimol/B3: 4.72887
  Sterimol/B4: 6.64109  Sterimol/L: 19.262 
 
 Surface and Volume Properties
  Accessible surface: 671.05  Positive charged surface: 460.726  Negative charged surface: 210.325  Volume: 416
  Hydrophobic surface: 477.805  Hydrophilic surface: 193.245
 
 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.