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CHEMBRIDGE-ZINC03998742

 MMsINC code: MMs00758315
Type: Neutral
Formula: C25H33NO4
SMILES:   OC=1CC(CC(=O)C=1C(C1C(=O)CC(CC1=O)(C)C)c1ccc(N(C)C)cc1)(C)C
InChI:   InChI=1/C25H33NO4/c1-24(2)11-17(27)22(18(28)12-24)21(15-7-9-16(10-8-15)26(5)6)23-19(29)13-25(3,4)14-20(23)30/h7-10,21-22,29H,11-14H2,1-6H3/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=141.109 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.542 g/mol  logS: -4.45168  SlogP: 4.6118  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.145738  Sterimol/B1: 2.39391  Sterimol/B2: 2.64654  Sterimol/B3: 5.71955
  Sterimol/B4: 10.638  Sterimol/L: 14.7809 
 
 Surface and Volume Properties
  Accessible surface: 647.08  Positive charged surface: 447.264  Negative charged surface: 199.816  Volume: 408
  Hydrophobic surface: 501.908  Hydrophilic surface: 145.172
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs00758317
CHEMBRIDGE-ZINC03998742


MMs00758316
CHEMBRIDGE-ZINC03998742