MMsINC Database Search


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MMsINC code: MMs01248536

Type: Tautomer
Formula: C₂₂H₁₇N₃O₃

SMILES:

Oc1cc(N\C=C/2\c3c(cccc3)C(=O)N(C\2=O)c2nc(ccc2)C)ccc1

InChI:

InChI=1/C22H17N3O3/c1-14-6-4-11-20(24-14)25-21(27)18-10-3-2-9-17(18)19(22(25)28)13-23-15-7-5-8-16(26)12-15/h2-13,23,26H,1H3/b19-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=153.501 kcal/mol

Physical Properties
Molecular Weight: 371.396 g/mol	logS: -4.63611	SlogP: 3.73562	Reactive groups: 0

Topological Properties
Globularity: 0.0647556	Sterimol/B1: 2.25694	Sterimol/B2: 3.57262	Sterimol/B3: 6.1235
Sterimol/B4: 8.5765	Sterimol/L: 17.4782

Surface and Volume Properties
Accessible surface: 635.55	Positive charged surface: 338.876	Negative charged surface: 296.674	Volume: 344.875
Hydrophobic surface: 508.337	Hydrophilic surface: 127.213

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs01248535
ENAMINE-ZINC02205342