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IBS-ZINC01479815

 MMsINC code: MMs01770959
Type: Tautomer
Formula: C25H22N2O4
SMILES:   O(C)c1cc(ccc1)/C(/O)=C\1/C(N(Cc2cccnc2)C(=O)C/1=O)c1ccc(cc1)
C
InChI:   InChI=1/C25H22N2O4/c1-16-8-10-18(11-9-16)22-21(23(28)19-6-3-7-20(13-19)31-2)24(29)25(30)27(22)15-17-5-4-12-26-14-17/h3-14,22,28H,15H2,1-2H3/b23-21-/t22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=115.64 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.461 g/mol  logS: -4.89666  SlogP: 4.38242  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.33282  Sterimol/B1: 2.39593  Sterimol/B2: 2.4416  Sterimol/B3: 8.18617
  Sterimol/B4: 9.91693  Sterimol/L: 14.8018 
 
 Surface and Volume Properties
  Accessible surface: 648.12  Positive charged surface: 421.786  Negative charged surface: 226.334  Volume: 395.25
  Hydrophobic surface: 507.98  Hydrophilic surface: 140.14
 
 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:


MMs01770956
IBS-ZINC01479815