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CHEMDIV-ZINC06745112

 MMsINC code: MMs01008834
Type: Neutral
Formula: C25H28N2O4
SMILES:   O(C(=O)c1ccc(NC(=O)C(=O)NCC(CC=C)(CC=C)c2ccccc2)cc1)CC
InChI:   InChI=1/C25H28N2O4/c1-4-16-25(17-5-2,20-10-8-7-9-11-20)18-26-22(28)23(29)27-21-14-12-19(13-15-21)24(30)31-6-3/h4-5,7-15H,1-2,6,16-18H2,3H3,(H,26,28)(H,27,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=134.076 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.509 g/mol  logS: -6.05707  SlogP: 4.0082  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0474898  Sterimol/B1: 3.9459  Sterimol/B2: 4.33514  Sterimol/B3: 4.76162
  Sterimol/B4: 6.49681  Sterimol/L: 23.4197 
 
 Surface and Volume Properties
  Accessible surface: 743.351  Positive charged surface: 448.294  Negative charged surface: 295.057  Volume: 421.75
  Hydrophobic surface: 530.007  Hydrophilic surface: 213.344
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.