MMsINC Database Search


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MMsINC code: MMs00420061

Type: Neutral
Formula: C₁₉H₂₂N₂O₃

SMILES:

o1cccc1C(=O)N1CCC(CC1)C(=O)Nc1cc(C)c(cc1)C

InChI:

InChI=1/C19H22N2O3/c1-13-5-6-16(12-14(13)2)20-18(22)15-7-9-21(10-8-15)19(23)17-4-3-11-24-17/h3-6,11-12,15H,7-10H2,1-2H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.8127 kcal/mol

Physical Properties
Molecular Weight: 326.396 g/mol	logS: -4.42972	SlogP: 3.38734	Reactive groups: 0

Topological Properties
Globularity: 0.0726326	Sterimol/B1: 2.84013	Sterimol/B2: 4.49398	Sterimol/B3: 5.2867
Sterimol/B4: 5.29218	Sterimol/L: 17.8317

Surface and Volume Properties
Accessible surface: 599.595	Positive charged surface: 374.979	Negative charged surface: 224.616	Volume: 320
Hydrophobic surface: 529.799	Hydrophilic surface: 69.796

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.