MMsINC Database Search


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MMsINC code: MMs00842950

Type: Neutral
Formula: C₁₉H₂₄N₂O₄

SMILES:

O1c2cc(ccc2OC1)CNC(=O)C1N(C2CCCCC2)C(=O)CC1

InChI:

InChI=1/C19H24N2O4/c22-18-9-7-15(21(18)14-4-2-1-3-5-14)19(23)20-11-13-6-8-16-17(10-13)25-12-24-16/h6,8,10,14-15H,1-5,7,9,11-12H2,(H,20,23)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.1294 kcal/mol

Physical Properties
Molecular Weight: 344.411 g/mol	logS: -3.25636	SlogP: 2.6216	Reactive groups: 0

Topological Properties
Globularity: 0.0557373	Sterimol/B1: 2.27772	Sterimol/B2: 3.0553	Sterimol/B3: 3.97816
Sterimol/B4: 7.32774	Sterimol/L: 18.2714

Surface and Volume Properties
Accessible surface: 602.931	Positive charged surface: 432.673	Negative charged surface: 170.258	Volume: 329.25
Hydrophobic surface: 487.49	Hydrophilic surface: 115.441

Pharmacophoric Properties
Hydrogen bond donors: 1	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.