MMsINC Database Search


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MMsINC code: MMs02670870

Type: Neutral
Formula: C₁₇H₁₆N₂O₂

SMILES:

o1c2c(ccc(C)c2C)c(C)c1C(=O)Nc1cccnc1

InChI:

InChI=1/C17H16N2O2/c1-10-6-7-14-12(3)16(21-15(14)11(10)2)17(20)19-13-5-4-8-18-9-13/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)=83.3599 kcal/mol

Physical Properties
Molecular Weight: 280.327 g/mol	logS: -4.48984	SlogP: 4.00536	Reactive groups: 0

Topological Properties
Globularity: 0.0161432	Sterimol/B1: 2.58674	Sterimol/B2: 2.73498	Sterimol/B3: 3.36508
Sterimol/B4: 6.15854	Sterimol/L: 16.8225

Surface and Volume Properties
Accessible surface: 524.245	Positive charged surface: 348.552	Negative charged surface: 170.68	Volume: 274.375
Hydrophobic surface: 469.889	Hydrophilic surface: 54.356

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.