MMsINC Database Search


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MMsINC code: MMs03136827

Type: Neutral
Formula: C₁₇H₁₆N₂O₂

SMILES:

Oc1ccccc1C1=Nc2c(cccc2)C(=O)N1C(C)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.5084 kcal/mol

Physical Properties
Molecular Weight: 280.327 g/mol	logS: -4.14583	SlogP: 3.3347	Reactive groups: 0

Topological Properties
Globularity: 0.141718	Sterimol/B1: 2.27134	Sterimol/B2: 2.57675	Sterimol/B3: 5.62964
Sterimol/B4: 7.10465	Sterimol/L: 14.0501

Surface and Volume Properties
Accessible surface: 494.299	Positive charged surface: 295.672	Negative charged surface: 198.627	Volume: 269.375
Hydrophobic surface: 400.706	Hydrophilic surface: 93.593

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.