MMsINC Database Search


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MMsINC code: MMs02011281

Type: Neutral
Formula: C₂₀H₂₀N₂O₂

SMILES:

O=C(C(=O)NCc1ccc(cc1)C)c1c2c(n(C)c1C)cccc2

InChI:

InChI=1/C20H20N2O2/c1-13-8-10-15(11-9-13)12-21-20(24)19(23)18-14(2)22(3)17-7-5-4-6-16(17)18/h4-11H,12H2,1-3H3,(H,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.6814 kcal/mol

Physical Properties
Molecular Weight: 320.392 g/mol	logS: -4.60148	SlogP: 3.91984	Reactive groups: 0

Topological Properties
Globularity: 0.0286927	Sterimol/B1: 2.86648	Sterimol/B2: 4.1415	Sterimol/B3: 5.01752
Sterimol/B4: 5.52758	Sterimol/L: 18.0594

Surface and Volume Properties
Accessible surface: 615.466	Positive charged surface: 360.602	Negative charged surface: 250.268	Volume: 324.5
Hydrophobic surface: 534.054	Hydrophilic surface: 81.412

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.