MMsINC Database Search


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MMsINC code: MMs01362322

Type: Tautomer
Formula: C₂₃H₁₇N₃O₃

SMILES:

o1c2c(cc1-c1nn(cc1\C=C(/C#N)\C(OCC)=O)-c1ccccc1)cccc2

InChI:

InChI=1/C23H17N3O3/c1-2-28-23(27)17(14-24)12-18-15-26(19-9-4-3-5-10-19)25-22(18)21-13-16-8-6-7-11-20(16)29-21/h3-13,15H,2H2,1H3/b17-12-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.0658 kcal/mol

Physical Properties
Molecular Weight: 383.407 g/mol	logS: -6.94982	SlogP: 4.75558	Reactive groups: 0

Topological Properties
Globularity: 0.0555928	Sterimol/B1: 2.40993	Sterimol/B2: 2.45809	Sterimol/B3: 5.31966
Sterimol/B4: 11.4812	Sterimol/L: 16.3092

Surface and Volume Properties
Accessible surface: 682.903	Positive charged surface: 376.816	Negative charged surface: 300.795	Volume: 368.125
Hydrophobic surface: 537.134	Hydrophilic surface: 145.769

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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

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Parent related molecule:

MMs01362321
ENAMINE-ZINC03308111