MMsINC Database Search


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MMsINC code: MMs01640708

Type: Neutral
Formula: C₁₉H₂₀N₂O₄

SMILES:

o1cccc1\C=C(\C#N)/C(OCC(=O)c1cc(n(CCC)c1C)C)=O

InChI:

InChI=1/C19H20N2O4/c1-4-7-21-13(2)9-17(14(21)3)18(22)12-25-19(23)15(11-20)10-16-6-5-8-24-16/h5-6,8-10H,4,7,12H2,1-3H3/b15-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.8729 kcal/mol

Physical Properties
Molecular Weight: 340.379 g/mol	logS: -4.0032	SlogP: 3.70742	Reactive groups: 0

Topological Properties
Globularity: 0.0143035	Sterimol/B1: 2.48154	Sterimol/B2: 3.44543	Sterimol/B3: 3.50207
Sterimol/B4: 5.93852	Sterimol/L: 21.068

Surface and Volume Properties
Accessible surface: 634.482	Positive charged surface: 362.641	Negative charged surface: 271.841	Volume: 335.5
Hydrophobic surface: 470.578	Hydrophilic surface: 163.904

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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Ions/Tautomers related molecules: no related molecules available.