MMsINC Database Search


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MMsINC code: MMs02011204

Type: Neutral
Formula: C₁₉H₂₄N₂O₂

SMILES:

O=C(C(=O)N1CC(CC(C1)C)C)c1c2c(n(C)c1C)cccc2

InChI:

InChI=1/C19H24N2O2/c1-12-9-13(2)11-21(10-12)19(23)18(22)17-14(3)20(4)16-8-6-5-7-15(16)17/h5-8,12-13H,9-11H2,1-4H3/t12-,13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.448 kcal/mol

Physical Properties
Molecular Weight: 312.413 g/mol	logS: -3.41136	SlogP: 3.53312	Reactive groups: 0

Topological Properties
Globularity: 0.0782168	Sterimol/B1: 1.969	Sterimol/B2: 3.53292	Sterimol/B3: 4.21767
Sterimol/B4: 8.51037	Sterimol/L: 14.9031

Surface and Volume Properties
Accessible surface: 552.997	Positive charged surface: 367.815	Negative charged surface: 181.273	Volume: 319.25
Hydrophobic surface: 464.526	Hydrophilic surface: 88.471

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.