MMsINC Database Search


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MMsINC code: MMs00594193

Type: Neutral
Formula: C₂₀H₂₂N₂O₂

SMILES:

o1c2c(nc1-c1ccc(NC(=O)CC(C)C)cc1)cc(cc2C)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.8955 kcal/mol

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

Topological Properties
Globularity: 0.0223788	Sterimol/B1: 3.04	Sterimol/B2: 3.54031	Sterimol/B3: 3.56949
Sterimol/B4: 5.94303	Sterimol/L: 20.2516

Surface and Volume Properties
Accessible surface: 628.69	Positive charged surface: 405.081	Negative charged surface: 223.609	Volume: 328.5
Hydrophobic surface: 519.974	Hydrophilic surface: 108.716

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.