MMsINC Database Search


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MMsINC code: MMs01209141

Type: Neutral
Formula: C₁₇H₁₆N₂O₂

SMILES:

o1c2c(nc1Cc1cc(NC(=O)C)ccc1)c(ccc2)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.7538 kcal/mol

Physical Properties
Molecular Weight: 280.327 g/mol	logS: -4.01956	SlogP: 3.68539	Reactive groups: 0

Topological Properties
Globularity: 0.0780402	Sterimol/B1: 2.02601	Sterimol/B2: 3.70973	Sterimol/B3: 3.81254
Sterimol/B4: 7.63772	Sterimol/L: 15.581

Surface and Volume Properties
Accessible surface: 535.45	Positive charged surface: 336.816	Negative charged surface: 198.634	Volume: 274.625
Hydrophobic surface: 456.085	Hydrophilic surface: 79.365

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.