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ENAMINE-ZINC02657159

 MMsINC code: MMs01279757
Type: Neutral
Formula: C24H24N2O4
SMILES:   O=C1N2C(=Nc3c1ccc(c3)C(OC(C(=O)c1ccc(cc1)CCC)C)=O)CCC2
InChI:   InChI=1/C24H24N2O4/c1-3-5-16-7-9-17(10-8-16)22(27)15(2)30-24(29)18-11-12-19-20(14-18)25-21-6-4-13-26(21)23(19)28/h7-12,14-15H,3-6,13H2,1-2H3/t15-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.4577 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.466 g/mol  logS: -6.63054  SlogP: 4.34687  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0233828  Sterimol/B1: 3.13578  Sterimol/B2: 3.42949  Sterimol/B3: 4.61882
  Sterimol/B4: 5.1614  Sterimol/L: 23.8323 
 
 Surface and Volume Properties
  Accessible surface: 713.555  Positive charged surface: 449.057  Negative charged surface: 264.497  Volume: 392.375
  Hydrophobic surface: 548.759  Hydrophilic surface: 164.796
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: no related molecules available.