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NCID-ZINC05502469

 MMsINC code: MMs02469041
Type: Neutral
Formula: C25H26N2O4
SMILES:   O(C(=O)C1C(C(C(OC)=O)=C(N=C1C)C)c1cc2n(c3c(c2cc1)cccc3)CC)C
InChI:   InChI=1/C25H26N2O4/c1-6-27-19-10-8-7-9-17(19)18-12-11-16(13-20(18)27)23-21(24(28)30-4)14(2)26-15(3)22(23)25(29)31-5/h7-13,21,23H,6H2,1-5H3/t21-,23+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.9762 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.493 g/mol  logS: -5.39573  SlogP: 4.8751  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.186969  Sterimol/B1: 3.51498  Sterimol/B2: 3.9208  Sterimol/B3: 6.14727
  Sterimol/B4: 8.34947  Sterimol/L: 17.0431 
 
 Surface and Volume Properties
  Accessible surface: 688.08  Positive charged surface: 475.677  Negative charged surface: 202.531  Volume: 408.5
  Hydrophobic surface: 616.768  Hydrophilic surface: 71.312
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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


MMs02469042
NCID-ZINC05502469