MMsINC Database Search


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MMsINC code: MMs00329523

Type: Neutral
Formula: C₁₉H₂₄N₂O₂

SMILES:

O=C(C)c1c2c(n(CC(=O)N3CCC(CC3)C)c1C)cccc2

InChI:

InChI=1/C19H24N2O2/c1-13-8-10-20(11-9-13)18(23)12-21-14(2)19(15(3)22)16-6-4-5-7-17(16)21/h4-7,13H,8-12H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.5356 kcal/mol

Physical Properties
Molecular Weight: 312.413 g/mol	logS: -3.5304	SlogP: 3.67722	Reactive groups: 0

Topological Properties
Globularity: 0.0872557	Sterimol/B1: 1.969	Sterimol/B2: 2.58242	Sterimol/B3: 4.64916
Sterimol/B4: 8.50488	Sterimol/L: 15.7535

Surface and Volume Properties
Accessible surface: 575.212	Positive charged surface: 371.88	Negative charged surface: 198.865	Volume: 320.625
Hydrophobic surface: 496.866	Hydrophilic surface: 78.346

Pharmacophoric Properties
Hydrogen bond donors: 0	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.