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ENAMINE-ZINC03374461

 MMsINC code: MMs01403524
Type: Neutral
Formula: C25H33N3O4
SMILES:   O(CC(=O)NNC(=O)C(NC(=O)c1cc(ccc1)C)C(C)C)c1cc(ccc1C(C)C)C
InChI:   InChI=1/C25H33N3O4/c1-15(2)20-11-10-18(6)13-21(20)32-14-22(29)27-28-25(31)23(16(3)4)26-24(30)19-9-7-8-17(5)12-19/h7-13,15-16,23H,14H2,1-6H3,(H,26,30)(H,27,29)(H,28,31)/t23-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=130.501 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 439.556 g/mol  logS: -6.70229  SlogP: 3.40764  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0457591  Sterimol/B1: 2.54307  Sterimol/B2: 5.09992  Sterimol/B3: 5.94959
  Sterimol/B4: 7.08171  Sterimol/L: 22.4802 
 
 Surface and Volume Properties
  Accessible surface: 806.519  Positive charged surface: 506.843  Negative charged surface: 299.676  Volume: 443.875
  Hydrophobic surface: 609.178  Hydrophilic surface: 197.341
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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.