MMsINC Database Search


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MMsINC code: MMs01935804

Type: Neutral
Formula: C₁₇H₂₂N₂O₃

SMILES:

O1C(CN(CC1C)C(=O)c1[nH]c2c(cc(OC)cc2)c1C)C

InChI:

InChI=1/C17H22N2O3/c1-10-8-19(9-11(2)22-10)17(20)16-12(3)14-7-13(21-4)5-6-15(14)18-16/h5-7,10-11,18H,8-9H2,1-4H3/t10-,11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.281 kcal/mol

Physical Properties
Molecular Weight: 302.374 g/mol	logS: -3.02459	SlogP: 2.73432	Reactive groups: 0

Topological Properties
Globularity: 0.101609	Sterimol/B1: 2.10405	Sterimol/B2: 2.45436	Sterimol/B3: 6.1026
Sterimol/B4: 6.87983	Sterimol/L: 17.226

Surface and Volume Properties
Accessible surface: 559.024	Positive charged surface: 387.094	Negative charged surface: 167.33	Volume: 298.75
Hydrophobic surface: 442.25	Hydrophilic surface: 116.774

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