MMsINC Database Search


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MMsINC code: MMs00634874

Type: Neutral
Formula: C₁₇H₁₆N₂O₂

SMILES:

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

InChI:

InChI=1/C17H16N2O2/c1-10-7-14-12(3)16(21-15(14)8-11(10)2)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)=82.8057 kcal/mol

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

Topological Properties
Globularity: 0.0138856	Sterimol/B1: 2.54125	Sterimol/B2: 2.74238	Sterimol/B3: 3.77844
Sterimol/B4: 5.20251	Sterimol/L: 17.0238

Surface and Volume Properties
Accessible surface: 525.28	Positive charged surface: 347.387	Negative charged surface: 171.985	Volume: 275.375
Hydrophobic surface: 465.872	Hydrophilic surface: 59.408

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.