MMsINC Database Search


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MMsINC code: MMs03479427

Type: Neutral
Formula: C₂₁H₁₉N₃O₄

SMILES:

O(CC(OC)=O)c1ccc(cc1OC)\C=C(\C#N)/c1[nH]c2cc(ccc2n1)C

InChI:

InChI=1/C21H19N3O4/c1-13-4-6-16-17(8-13)24-21(23-16)15(11-22)9-14-5-7-18(19(10-14)26-2)28-12-20(25)27-3/h4-10H,12H2,1-3H3,(H,23,24)/b15-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.6 kcal/mol

Physical Properties
Molecular Weight: 377.4 g/mol	logS: -5.25349	SlogP: 3.4959	Reactive groups: 1

Topological Properties
Globularity: 0.0146605	Sterimol/B1: 3.12588	Sterimol/B2: 3.2164	Sterimol/B3: 3.43678
Sterimol/B4: 7.41899	Sterimol/L: 22.1154

Surface and Volume Properties
Accessible surface: 682.533	Positive charged surface: 455.269	Negative charged surface: 227.264	Volume: 356
Hydrophobic surface: 529.498	Hydrophilic surface: 153.035

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 6	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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Ions/Tautomers related molecules: no related molecules available.