MMsINC Database Search


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MMsINC code: MMs02011338

Type: Neutral
Formula: C₂₀H₂₀N₂O₂

SMILES:

O=C(C(=O)Nc1c(cccc1C)C)c1c2c(n(C)c1C)cccc2

InChI:

InChI=1/C20H20N2O2/c1-12-8-7-9-13(2)18(12)21-20(24)19(23)17-14(3)22(4)16-11-6-5-10-15(16)17/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)=117.464 kcal/mol

Physical Properties
Molecular Weight: 320.392 g/mol	logS: -4.50446	SlogP: 4.28416	Reactive groups: 0

Topological Properties
Globularity: 0.0802397	Sterimol/B1: 2.53113	Sterimol/B2: 3.89276	Sterimol/B3: 5.15397
Sterimol/B4: 6.44179	Sterimol/L: 15.2036

Surface and Volume Properties
Accessible surface: 550.756	Positive charged surface: 323.99	Negative charged surface: 222.207	Volume: 317.625
Hydrophobic surface: 490.374	Hydrophilic surface: 60.382

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.