MMsINC Database Search


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MMsINC code: MMs02138686

Type: Neutral
Formula: C₁₉H₂₂N₂O

SMILES:

O=C(\C(=N\N)\c1ccccc1)c1c(C)c(C)c(C)c(C)c1C

InChI:

InChI=1/C19H22N2O/c1-11-12(2)14(4)17(15(5)13(11)3)19(22)18(21-20)16-9-7-6-8-10-16/h6-10H,20H2,1-5H3/b21-18-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=176.856 kcal/mol

Physical Properties
Molecular Weight: 294.398 g/mol	logS: -6.33933	SlogP: 3.7744	Reactive groups: 0

Topological Properties
Globularity: 0.211953	Sterimol/B1: 3.31996	Sterimol/B2: 4.27488	Sterimol/B3: 5.88571
Sterimol/B4: 6.39076	Sterimol/L: 14.027

Surface and Volume Properties
Accessible surface: 524.028	Positive charged surface: 311.293	Negative charged surface: 212.735	Volume: 303.75
Hydrophobic surface: 443.694	Hydrophilic surface: 80.334

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.