MMsINC Database Search


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MMsINC code: MMs02670867

Type: Neutral
Formula: C₁₇H₁₆N₂O₂

SMILES:

o1c2c(c(C)c1C(=O)Nc1cccnc1)c(cc(c2)C)C

InChI:

InChI=1/C17H16N2O2/c1-10-7-11(2)15-12(3)16(21-14(15)8-10)17(20)19-13-5-4-6-18-9-13/h4-9H,1-3H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.0882 kcal/mol

Physical Properties
Molecular Weight: 280.327 g/mol	logS: -4.80329	SlogP: 4.00536	Reactive groups: 0

Topological Properties
Globularity: 0.0187443	Sterimol/B1: 2.36975	Sterimol/B2: 2.50148	Sterimol/B3: 2.9964
Sterimol/B4: 6.75145	Sterimol/L: 16.7535

Surface and Volume Properties
Accessible surface: 522.75	Positive charged surface: 347.438	Negative charged surface: 170.024	Volume: 273.625
Hydrophobic surface: 462.234	Hydrophilic surface: 60.516

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.