MMsINC Database Search


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MMsINC code: MMs00921472

Type: Neutral
Formula: C₁₉H₂₄N₂O₃

SMILES:

o1c(nc(CN2CC(CCC2)C(O)=O)c1C)-c1ccc(cc1)CC

InChI:

InChI=1/C19H24N2O3/c1-3-14-6-8-15(9-7-14)18-20-17(13(2)24-18)12-21-10-4-5-16(11-21)19(22)23/h6-9,16H,3-5,10-12H2,1-2H3,(H,22,23)/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.9048 kcal/mol

Physical Properties
Molecular Weight: 328.412 g/mol	logS: -4.51667	SlogP: 3.77539	Reactive groups: 0

Topological Properties
Globularity: 0.0467638	Sterimol/B1: 2.49974	Sterimol/B2: 2.6519	Sterimol/B3: 4.45504
Sterimol/B4: 7.62612	Sterimol/L: 19.0426

Surface and Volume Properties
Accessible surface: 617.708	Positive charged surface: 420.822	Negative charged surface: 196.886	Volume: 329
Hydrophobic surface: 477.002	Hydrophilic surface: 140.706

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.