MMsINC Database Search


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MMsINC code: MMs00830659

Type: Neutral
Formula: C₂₀H₂₀N₂O₃

SMILES:

O(CC)c1cc2c(ncc(C(OCC)=O)c2Nc2ccccc2)cc1

InChI:

InChI=1/C20H20N2O3/c1-3-24-15-10-11-18-16(12-15)19(22-14-8-6-5-7-9-14)17(13-21-18)20(23)25-4-2/h5-13H,3-4H2,1-2H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.166 kcal/mol

Physical Properties
Molecular Weight: 336.391 g/mol	logS: -4.68027	SlogP: 4.5538	Reactive groups: 0

Topological Properties
Globularity: 0.0678375	Sterimol/B1: 3.02862	Sterimol/B2: 4.86109	Sterimol/B3: 5.27973
Sterimol/B4: 6.78587	Sterimol/L: 18.0665

Surface and Volume Properties
Accessible surface: 616.637	Positive charged surface: 419.838	Negative charged surface: 193.527	Volume: 332.75
Hydrophobic surface: 503.834	Hydrophilic surface: 112.803

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.