MMsINC Database Search


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MMsINC code: MMs02011310

Type: Neutral
Formula: C₂₀H₂₀N₂O₂

SMILES:

O=C(C(=O)Nc1ccccc1CC)c1c2c(n(C)c1C)cccc2

InChI:

InChI=1/C20H20N2O2/c1-4-14-9-5-7-11-16(14)21-20(24)19(23)18-13(2)22(3)17-12-8-6-10-15(17)18/h5-12H,4H2,1-3H3,(H,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.3754 kcal/mol

Physical Properties
Molecular Weight: 320.392 g/mol	logS: -4.85921	SlogP: 4.22969	Reactive groups: 0

Topological Properties
Globularity: 0.12112	Sterimol/B1: 2.22847	Sterimol/B2: 4.4125	Sterimol/B3: 5.92002
Sterimol/B4: 6.47894	Sterimol/L: 15.1472

Surface and Volume Properties
Accessible surface: 591.235	Positive charged surface: 345.603	Negative charged surface: 241.726	Volume: 322.875
Hydrophobic surface: 514.558	Hydrophilic surface: 76.677

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.