MMsINC Database Search


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MMsINC code: MMs01024958

Type: Neutral
Formula: C₁₇H₂₂N₂O₄

SMILES:

O1CCCC1CNCc1c2c(n(C)c1C(O)=O)cc(OC)cc2

InChI:

InChI=1/C17H22N2O4/c1-19-15-8-11(22-2)5-6-13(15)14(16(19)17(20)21)10-18-9-12-4-3-7-23-12/h5-6,8,12,18H,3-4,7,9-10H2,1-2H3,(H,20,21)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.8364 kcal/mol

Physical Properties
Molecular Weight: 318.373 g/mol	logS: -2.17701	SlogP: 2.7793	Reactive groups: 0

Topological Properties
Globularity: 0.0678772	Sterimol/B1: 3.25303	Sterimol/B2: 3.32783	Sterimol/B3: 4.2085
Sterimol/B4: 8.34617	Sterimol/L: 16.4115

Surface and Volume Properties
Accessible surface: 580.659	Positive charged surface: 453.433	Negative charged surface: 122.476	Volume: 308.25
Hydrophobic surface: 460.264	Hydrophilic surface: 120.395

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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.