MMsINC Database Search


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MMsINC code: MMs02706353

Type: Neutral
Formula: C₁₇H₁₆N₂O₂

SMILES:

o1c2c(nc1-c1cc(C)c(cc1)C)cc(NC(=O)C)cc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.9913 kcal/mol

Physical Properties
Molecular Weight: 280.327 g/mol	logS: -5.85784	SlogP: 4.07004	Reactive groups: 0

Topological Properties
Globularity: 0.00847278	Sterimol/B1: 2.50704	Sterimol/B2: 2.71842	Sterimol/B3: 3.12422
Sterimol/B4: 6.1648	Sterimol/L: 17.4212

Surface and Volume Properties
Accessible surface: 538.933	Positive charged surface: 322.04	Negative charged surface: 216.893	Volume: 276.375
Hydrophobic surface: 449.028	Hydrophilic surface: 89.905

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.