MMsINC Database Search


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MMsINC code: MMs00829132

Type: Neutral
Formula: C₁₇H₁₆N₂O₂

SMILES:

o1c2c(ccc(c2)C)c(C)c1C(=O)NCc1ccncc1

InChI:

InChI=1/C17H16N2O2/c1-11-3-4-14-12(2)16(21-15(14)9-11)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)=46.2648 kcal/mol

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

Topological Properties
Globularity: 0.0469051	Sterimol/B1: 2.30658	Sterimol/B2: 3.62149	Sterimol/B3: 3.62326
Sterimol/B4: 7.85578	Sterimol/L: 15.5814

Surface and Volume Properties
Accessible surface: 545.603	Positive charged surface: 362.749	Negative charged surface: 177.84	Volume: 277.625
Hydrophobic surface: 475.735	Hydrophilic surface: 69.868

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.