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ENAMINE-ZINC03211755

 MMsINC code: MMs01307883
Type: Neutral
Formula: C25H34N2O3
SMILES:   Oc1c(cc(cc1C(C)(C)C)CCC(=O)NNC(=O)c1ccc(cc1)C)C(C)(C)C
InChI:   InChI=1/C25H34N2O3/c1-16-8-11-18(12-9-16)23(30)27-26-21(28)13-10-17-14-19(24(2,3)4)22(29)20(15-17)25(5,6)7/h8-9,11-12,14-15,29H,10,13H2,1-7H3,(H,26,28)(H,27,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=137.689 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.558 g/mol  logS: -7.05102  SlogP: 4.68939  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0441753  Sterimol/B1: 3.05091  Sterimol/B2: 4.72451  Sterimol/B3: 6.09606
  Sterimol/B4: 6.10028  Sterimol/L: 20.7656 
 
 Surface and Volume Properties
  Accessible surface: 741.021  Positive charged surface: 466.138  Negative charged surface: 274.883  Volume: 426.875
  Hydrophobic surface: 530.278  Hydrophilic surface: 210.743
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.