MMsINC Database Search


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MMsINC code: MMs00078631

Type: Neutral
Formula: C₁₉H₂₂N₂O₃

SMILES:

O(C)c1cc(ccc1OC)C1Nc2c(cccc2)C(=O)N1CCC

InChI:

InChI=1/C19H22N2O3/c1-4-11-21-18(13-9-10-16(23-2)17(12-13)24-3)20-15-8-6-5-7-14(15)19(21)22/h5-10,12,18,20H,4,11H2,1-3H3/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.2801 kcal/mol

Physical Properties
Molecular Weight: 326.396 g/mol	logS: -3.64869	SlogP: 3.7758	Reactive groups: 0

Topological Properties
Globularity: 0.246978	Sterimol/B1: 3.48643	Sterimol/B2: 3.62309	Sterimol/B3: 5.20882
Sterimol/B4: 8.93036	Sterimol/L: 13.7383

Surface and Volume Properties
Accessible surface: 573.192	Positive charged surface: 413.033	Negative charged surface: 160.158	Volume: 321.875
Hydrophobic surface: 484.65	Hydrophilic surface: 88.542

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.