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ENAMINE-ZINC05383570

 MMsINC code: MMs01608631
Type: Neutral
Formula: C25H30N2O4
SMILES:   O=C1N(CCCOC(=O)C(C)(C)C)C(=O)c2c3c1ccc(N1CCCCC1)c3ccc2
InChI:   InChI=1/C25H30N2O4/c1-25(2,3)24(30)31-16-8-15-27-22(28)18-10-7-9-17-20(26-13-5-4-6-14-26)12-11-19(21(17)18)23(27)29/h7,9-12H,4-6,8,13-16H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=113.2 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 422.525 g/mol  logS: -5.71678  SlogP: 4.4055  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0509192  Sterimol/B1: 3.5673  Sterimol/B2: 4.08077  Sterimol/B3: 4.08648
  Sterimol/B4: 6.05377  Sterimol/L: 21.751 
 
 Surface and Volume Properties
  Accessible surface: 719.512  Positive charged surface: 496.517  Negative charged surface: 215.455  Volume: 416.5
  Hydrophobic surface: 571.24  Hydrophilic surface: 148.272
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.