MMsINC Database Search


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MMsINC code: MMs02372861

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+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=197.907 kcal/mol

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

Topological Properties
Globularity: 0.266071	Sterimol/B1: 3.17736	Sterimol/B2: 3.64876	Sterimol/B3: 5.49881
Sterimol/B4: 5.5021	Sterimol/L: 13.4802

Surface and Volume Properties
Accessible surface: 515.826	Positive charged surface: 367.034	Negative charged surface: 145.667	Volume: 324.25
Hydrophobic surface: 403.343	Hydrophilic surface: 112.483

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.