MMsINC Database Search


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MMsINC code: MMs02275595

Type: Neutral
Formula: C₁₉H₂₄N₂O₄

SMILES:

O(C(C)(C)C)C(=O)CC1(NCCc2c1[nH]c1c2cccc1)C(OC)=O

InChI:

InChI=1/C19H24N2O4/c1-18(2,3)25-15(22)11-19(17(23)24-4)16-13(9-10-20-19)12-7-5-6-8-14(12)21-16/h5-8,20-21H,9-11H2,1-4H3/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.3798 kcal/mol

Physical Properties
Molecular Weight: 344.411 g/mol	logS: -3.43196	SlogP: 2.72517	Reactive groups: 1

Topological Properties
Globularity: 0.124772	Sterimol/B1: 2.82603	Sterimol/B2: 3.4491	Sterimol/B3: 4.82874
Sterimol/B4: 6.96857	Sterimol/L: 16.3281

Surface and Volume Properties
Accessible surface: 588.621	Positive charged surface: 410.885	Negative charged surface: 172.421	Volume: 332.5
Hydrophobic surface: 483.365	Hydrophilic surface: 105.256

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.