MMsINC Database Search


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MMsINC code: MMs02011337

Type: Neutral
Formula: C₂₀H₂₀N₂O₂

SMILES:

O=C(C(=O)Nc1cc(C)c(cc1)C)c1c2c(n(C)c1C)cccc2

InChI:

InChI=1/C20H20N2O2/c1-12-9-10-15(11-13(12)2)21-20(24)19(23)18-14(3)22(4)17-8-6-5-7-16(17)18/h5-11H,1-4H3,(H,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.423 kcal/mol

Physical Properties
Molecular Weight: 320.392 g/mol	logS: -5.13136	SlogP: 4.28416	Reactive groups: 0

Topological Properties
Globularity: 0.0967069	Sterimol/B1: 3.17093	Sterimol/B2: 4.86309	Sterimol/B3: 5.38529
Sterimol/B4: 5.4626	Sterimol/L: 16.1309

Surface and Volume Properties
Accessible surface: 595.445	Positive charged surface: 345.899	Negative charged surface: 245.024	Volume: 324.5
Hydrophobic surface: 523.029	Hydrophilic surface: 72.416

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.