MMsINC Database Search


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MMsINC code: MMs02372863

Type: Neutral
Formula: C₁₉H₂₄N₂O₄

SMILES:

OC1CCCN(C(=O)C)C1(Cc1c2c([nH]c1)cccc2)C(OCC)=O

InChI:

InChI=1/C19H24N2O4/c1-3-25-18(24)19(17(23)9-6-10-21(19)13(2)22)11-14-12-20-16-8-5-4-7-15(14)16/h4-5,7-8,12,17,20,23H,3,6,9-11H2,1-2H3/t17-,19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=164.999 kcal/mol

Physical Properties
Molecular Weight: 344.411 g/mol	logS: -2.86897	SlogP: 2.01547	Reactive groups: 0

Topological Properties
Globularity: 0.311897	Sterimol/B1: 2.12099	Sterimol/B2: 4.3581	Sterimol/B3: 5.13281
Sterimol/B4: 7.00749	Sterimol/L: 13.0243

Surface and Volume Properties
Accessible surface: 525.617	Positive charged surface: 367.622	Negative charged surface: 155.212	Volume: 326
Hydrophobic surface: 408.748	Hydrophilic surface: 116.869

Pharmacophoric Properties
Hydrogen bond donors: 2	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.