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ENAMINE-ZINC07141489

 MMsINC code: MMs01723160
Type: Neutral
Formula: C24H26N2O4
SMILES:   O1C(CN(CC1C)C(=O)c1cc(nc2c1cccc2)-c1cc(OC)c(OC)cc1)C
InChI:   InChI=1/C24H26N2O4/c1-15-13-26(14-16(2)30-15)24(27)19-12-21(25-20-8-6-5-7-18(19)20)17-9-10-22(28-3)23(11-17)29-4/h5-12,15-16H,13-14H2,1-4H3/t15-,16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=149.781 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.482 g/mol  logS: -5.4554  SlogP: 4.1684  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.093815  Sterimol/B1: 4.003  Sterimol/B2: 4.57439  Sterimol/B3: 4.75664
  Sterimol/B4: 8.15311  Sterimol/L: 15.9885 
 
 Surface and Volume Properties
  Accessible surface: 675.302  Positive charged surface: 476.917  Negative charged surface: 189.396  Volume: 396.5
  Hydrophobic surface: 563.253  Hydrophilic surface: 112.049
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.