MMsINC Database Search


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MMsINC code: MMs01484115

Type: Neutral
Formula: C₂₁H₂₀N₂O₄

SMILES:

o1nc(-c2ccccc2)c(C(OCC(=O)NCCc2ccccc2)=O)c1C

InChI:

InChI=1/C21H20N2O4/c1-15-19(20(23-27-15)17-10-6-3-7-11-17)21(25)26-14-18(24)22-13-12-16-8-4-2-5-9-16/h2-11H,12-14H2,1H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.8548 kcal/mol

Physical Properties
Molecular Weight: 364.401 g/mol	logS: -5.12347	SlogP: 3.16569	Reactive groups: 0

Topological Properties
Globularity: 0.0353889	Sterimol/B1: 2.20913	Sterimol/B2: 2.85103	Sterimol/B3: 4.13419
Sterimol/B4: 10.3246	Sterimol/L: 18.8155

Surface and Volume Properties
Accessible surface: 672.438	Positive charged surface: 368.339	Negative charged surface: 304.099	Volume: 352
Hydrophobic surface: 561.731	Hydrophilic surface: 110.707

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.