MMsINC Database Search


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MMsINC code: MMs03819281

Type: Neutral
Formula: C₁₇H₁₆N₂O₂

SMILES:

o1c2c(cc(cc2)C)c(C)c1C(=O)NCc1ccncc1

InChI:

InChI=1/C17H16N2O2/c1-11-3-4-15-14(9-11)12(2)16(21-15)17(20)19-10-13-5-7-18-8-6-13/h3-9H,10H2,1-2H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.3347 kcal/mol

Physical Properties
Molecular Weight: 280.327 g/mol	logS: -4.27341	SlogP: 3.64104	Reactive groups: 0

Topological Properties
Globularity: 0.0429985	Sterimol/B1: 3.6201	Sterimol/B2: 3.6255	Sterimol/B3: 3.70436
Sterimol/B4: 5.64096	Sterimol/L: 16.4357

Surface and Volume Properties
Accessible surface: 541.301	Positive charged surface: 359.493	Negative charged surface: 175.901	Volume: 277.875
Hydrophobic surface: 471.463	Hydrophilic surface: 69.838

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.