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NCID-ZINC05822939

MMsINC code: MMs02502814

Type: Neutral
Formula: C25H32N2O4
SMILES:   O1CC(N(C(C(=O)NC(Cc2ccccc2)(C(OC)=O)C)C)C1(C)C)c1ccccc1
InChI:   InChI=1/C25H32N2O4/c1-18(27-21(17-31-24(27,2)3)20-14-10-7-11-15-20)22(28)26-25(4,23(29)30-5)16-19-12-8-6-9-13-19/h6-15,18,21H,16-17H2,1-5H3,(H,26,28)/t18-,21-,25+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=173.296 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 424.541 g/mol  logS: -5.32272  SlogP: 3.57057  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.18466  Sterimol/B1: 2.45648  Sterimol/B2: 2.85075  Sterimol/B3: 7.38896
  Sterimol/B4: 8.90147  Sterimol/L: 16.6381 
 
 Surface and Volume Properties
  Accessible surface: 685.489  Positive charged surface: 455.767  Negative charged surface: 229.722  Volume: 423.5
  Hydrophobic surface: 588.888  Hydrophilic surface: 96.601
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.