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IBS-ZINC05160665

 MMsINC code: MMs01925850
Type: Tautomer
Formula: C24H26N4O3
SMILES:   O=C1/C(=C(\O)/c2n3c(nc2C)C=CC=C3)/C(N(CCCN(C)C)C1=O)c1ccccc1
InChI:   InChI=1/C24H26N4O3/c1-16-20(27-14-8-7-12-18(27)25-16)22(29)19-21(17-10-5-4-6-11-17)28(24(31)23(19)30)15-9-13-26(2)3/h4-8,10-12,14,21,29H,9,13,15H2,1-3H3/b22-19+/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=118.746 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.497 g/mol  logS: -3.65941  SlogP: 3.15792  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.118753  Sterimol/B1: 2.39782  Sterimol/B2: 5.28863  Sterimol/B3: 5.52206
  Sterimol/B4: 6.97189  Sterimol/L: 19.001 
 
 Surface and Volume Properties
  Accessible surface: 679.58  Positive charged surface: 444.136  Negative charged surface: 235.444  Volume: 405.375
  Hydrophobic surface: 576.602  Hydrophilic surface: 102.978
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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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Parent related molecule:


MMs01925848
IBS-ZINC05160665