MMsINC Database Search


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MMsINC code: MMs00837069

Type: Neutral
Formula: C₂₀H₂₂N₂O₂

SMILES:

o1c2c(nc1-c1cc(NC(=O)CC(C)C)ccc1)cc(cc2C)C

InChI:

InChI=1/C20H22N2O2/c1-12(2)8-18(23)21-16-7-5-6-15(11-16)20-22-17-10-13(3)9-14(4)19(17)24-20/h5-7,9-12H,8H2,1-4H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.35 kcal/mol

Physical Properties
Molecular Weight: 322.408 g/mol	logS: -6.7766	SlogP: 5.09624	Reactive groups: 0

Topological Properties
Globularity: 0.0159273	Sterimol/B1: 2.11876	Sterimol/B2: 2.56102	Sterimol/B3: 3.2328
Sterimol/B4: 10.2373	Sterimol/L: 16.8816

Surface and Volume Properties
Accessible surface: 622.12	Positive charged surface: 399.761	Negative charged surface: 222.359	Volume: 327.75
Hydrophobic surface: 511.639	Hydrophilic surface: 110.481

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.