MMsINC Database Search


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MMsINC code: MMs00520368

Type: Neutral
Formula: C₁₇H₂₂N₂O₃

SMILES:

O1C(CC)(C)C(O)(N(CCc2c3c([nH]c2)cccc3)C1=O)C

InChI:

InChI=1/C17H22N2O3/c1-4-16(2)17(3,21)19(15(20)22-16)10-9-12-11-18-14-8-6-5-7-13(12)14/h5-8,11,18,21H,4,9-10H2,1-3H3/t16-,17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.6199 kcal/mol

Physical Properties
Molecular Weight: 302.374 g/mol	logS: -3.03887	SlogP: 3.03977	Reactive groups: 0

Topological Properties
Globularity: 0.073297	Sterimol/B1: 2.4556	Sterimol/B2: 4.58261	Sterimol/B3: 4.918
Sterimol/B4: 5.03505	Sterimol/L: 15.7292

Surface and Volume Properties
Accessible surface: 527.92	Positive charged surface: 323.331	Negative charged surface: 199.741	Volume: 296.75
Hydrophobic surface: 349.733	Hydrophilic surface: 178.187

Pharmacophoric Properties
Hydrogen bond donors: 2	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.