MMsINC Database Search


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MMsINC code: MMs00921456

Type: Neutral
Formula: C₁₈H₂₂N₂O₃

SMILES:

o1c(nc(CN2CC(CCC2)C(O)=O)c1C)-c1ccccc1C

InChI:

InChI=1/C18H22N2O3/c1-12-6-3-4-8-15(12)17-19-16(13(2)23-17)11-20-9-5-7-14(10-20)18(21)22/h3-4,6,8,14H,5,7,9-11H2,1-2H3,(H,21,22)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.5653 kcal/mol

Physical Properties
Molecular Weight: 314.385 g/mol	logS: -4.00145	SlogP: 3.52144	Reactive groups: 0

Topological Properties
Globularity: 0.120237	Sterimol/B1: 2.49399	Sterimol/B2: 3.54064	Sterimol/B3: 5.35069
Sterimol/B4: 5.7539	Sterimol/L: 16.9774

Surface and Volume Properties
Accessible surface: 573.831	Positive charged surface: 374.885	Negative charged surface: 198.946	Volume: 309.625
Hydrophobic surface: 454.003	Hydrophilic surface: 119.828

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.