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ENAMINE-ZINC04979243

MMsINC code: MMs01571253

Type: Neutral
Formula: C25H30N2O4
SMILES:   O(C(=O)CNC(=O)c1ccc(cc1)-c1ccccc1)CC(=O)NC1CCCC(C)C1C
InChI:   InChI=1/C25H30N2O4/c1-17-7-6-10-22(18(17)2)27-23(28)16-31-24(29)15-26-25(30)21-13-11-20(12-14-21)19-8-4-3-5-9-19/h3-5,8-9,11-14,17-18,22H,6-7,10,15-16H2,1-2H3,(H,26,30)(H,27,28)/t17-,18-,22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=112.513 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 422.525 g/mol  logS: -6.72626  SlogP: 3.5675  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0186259  Sterimol/B1: 2.45202  Sterimol/B2: 4.37966  Sterimol/B3: 5.21306
  Sterimol/B4: 5.25382  Sterimol/L: 25.0948 
 
 Surface and Volume Properties
  Accessible surface: 755.69  Positive charged surface: 461.179  Negative charged surface: 284.293  Volume: 416.625
  Hydrophobic surface: 586.426  Hydrophilic surface: 169.264
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.