MMsINC Database Search


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MMsINC code: MMs01548903

Type: Neutral
Formula: C₂₁H₂₀N₂O₄

SMILES:

o1nc(-c2ccccc2)c(C(OCC(=O)Nc2cc(ccc2)CC)=O)c1C

InChI:

InChI=1/C21H20N2O4/c1-3-15-8-7-11-17(12-15)22-18(24)13-26-21(25)19-14(2)27-23-20(19)16-9-5-4-6-10-16/h4-12H,3,13H2,1-2H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.6078 kcal/mol

Physical Properties
Molecular Weight: 364.401 g/mol	logS: -6.1071	SlogP: 4.00789	Reactive groups: 0

Topological Properties
Globularity: 0.0486006	Sterimol/B1: 3.05798	Sterimol/B2: 4.99913	Sterimol/B3: 5.75403
Sterimol/B4: 6.79184	Sterimol/L: 18.2406

Surface and Volume Properties
Accessible surface: 660.953	Positive charged surface: 367.538	Negative charged surface: 293.415	Volume: 351.375
Hydrophobic surface: 535.706	Hydrophilic surface: 125.247

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.