MMsINC Database Search


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MMsINC code: MMs00497896

Type: Neutral
Formula: C₁₉H₂₀N₂O₄

SMILES:

O(CC)c1cc(C#N)c(NC(=O)c2cc(OC)ccc2)cc1OCC

InChI:

InChI=1/C19H20N2O4/c1-4-24-17-10-14(12-20)16(11-18(17)25-5-2)21-19(22)13-7-6-8-15(9-13)23-3/h6-11H,4-5H2,1-3H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.883 kcal/mol

Physical Properties
Molecular Weight: 340.379 g/mol	logS: -4.51136	SlogP: 3.61658	Reactive groups: 0

Topological Properties
Globularity: 0.0163351	Sterimol/B1: 2.35158	Sterimol/B2: 3.034	Sterimol/B3: 5.53373
Sterimol/B4: 7.38939	Sterimol/L: 18.8695

Surface and Volume Properties
Accessible surface: 640.42	Positive charged surface: 428.552	Negative charged surface: 211.868	Volume: 332.75
Hydrophobic surface: 472.808	Hydrophilic surface: 167.612

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.