MMsINC Database Search


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MMsINC code: MMs01343949

Type: Neutral
Formula: C₂₁H₂₀N₂O₄

SMILES:

O=C1Nc2c(cccc2)C(=C1)C(OCC(=O)N(C(C)C)c1ccccc1)=O

InChI:

InChI=1/C21H20N2O4/c1-14(2)23(15-8-4-3-5-9-15)20(25)13-27-21(26)17-12-19(24)22-18-11-7-6-10-16(17)18/h3-12,14H,13H2,1-2H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=153.714 kcal/mol

Physical Properties
Molecular Weight: 364.401 g/mol	logS: -5.17781	SlogP: 3.0069	Reactive groups: 0

Topological Properties
Globularity: 0.0266433	Sterimol/B1: 2.36224	Sterimol/B2: 2.90857	Sterimol/B3: 4.82504
Sterimol/B4: 7.31823	Sterimol/L: 16.8293

Surface and Volume Properties
Accessible surface: 604.442	Positive charged surface: 331.983	Negative charged surface: 272.46	Volume: 341.75
Hydrophobic surface: 438.865	Hydrophilic surface: 165.577

Pharmacophoric Properties
Hydrogen bond donors: 1	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.