MMsINC Database Search


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MMsINC code: MMs00838822

Type: Neutral
Formula: C₂₀H₂₂N₂O₂

SMILES:

O(CC(C)C)c1ccc(cc1)-c1nn(cc1CO)-c1ccccc1

InChI:

InChI=1/C20H22N2O2/c1-15(2)14-24-19-10-8-16(9-11-19)20-17(13-23)12-22(21-20)18-6-4-3-5-7-18/h3-12,15,23H,13-14H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.6341 kcal/mol

Physical Properties
Molecular Weight: 322.408 g/mol	logS: -4.48612	SlogP: 4.3328	Reactive groups: 0

Topological Properties
Globularity: 0.0242223	Sterimol/B1: 2.53492	Sterimol/B2: 4.2314	Sterimol/B3: 5.09141
Sterimol/B4: 5.82486	Sterimol/L: 19.7626

Surface and Volume Properties
Accessible surface: 617.836	Positive charged surface: 378.631	Negative charged surface: 239.206	Volume: 330.625
Hydrophobic surface: 487.19	Hydrophilic surface: 130.646

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.