MMsINC Database Search


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MMsINC code: MMs00611942

Type: Neutral
Formula: C₁₆H₁₄N₂O₂

SMILES:

o1c2c(ccc(c2)C)c(C)c1C(=O)Nc1cccnc1

InChI:

InChI=1/C16H14N2O2/c1-10-5-6-13-11(2)15(20-14(13)8-10)16(19)18-12-4-3-7-17-9-12/h3-9H,1-2H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.4787 kcal/mol

Physical Properties
Molecular Weight: 266.3 g/mol	logS: -4.32937	SlogP: 3.69694	Reactive groups: 0

Topological Properties
Globularity: 0.0137129	Sterimol/B1: 2.49964	Sterimol/B2: 2.55709	Sterimol/B3: 2.7689
Sterimol/B4: 6.4262	Sterimol/L: 16.8295

Surface and Volume Properties
Accessible surface: 505.001	Positive charged surface: 332.083	Negative charged surface: 167.904	Volume: 257.75
Hydrophobic surface: 445.491	Hydrophilic surface: 59.51

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.