MMsINC Database Search


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MMsINC code: MMs00100934

Type: Neutral
Formula: C₁₆H₁₆N₂O

SMILES:

o1c2c(nc1-c1ccc(N)cc1)cc(cc2)C(C)C

InChI:

InChI=1/C16H16N2O/c1-10(2)12-5-8-15-14(9-12)18-16(19-15)11-3-6-13(17)7-4-11/h3-10H,17H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.7956 kcal/mol

Physical Properties
Molecular Weight: 252.317 g/mol	logS: -5.92579	SlogP: 4.2004	Reactive groups: 0

Topological Properties
Globularity: 0.0273339	Sterimol/B1: 2.37417	Sterimol/B2: 3.48136	Sterimol/B3: 4.73926
Sterimol/B4: 4.87377	Sterimol/L: 16.6691

Surface and Volume Properties
Accessible surface: 501.65	Positive charged surface: 323.29	Negative charged surface: 178.36	Volume: 257.75
Hydrophobic surface: 363.327	Hydrophilic surface: 138.323

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