MMsINC Database Search


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MMsINC code: MMs03856980

Type: Neutral
Formula: C₁₉H₂₄N₂O₅

SMILES:

O1C(CC(=O)C=C1C(=O)NC(C(=O)N(Cc1ccccc1)C)CO)(C)C

InChI:

InChI=1/C19H24N2O5/c1-19(2)10-14(23)9-16(26-19)17(24)20-15(12-22)18(25)21(3)11-13-7-5-4-6-8-13/h4-9,15,22H,10-12H2,1-3H3,(H,20,24)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.8447 kcal/mol

Physical Properties
Molecular Weight: 360.41 g/mol	logS: -3.00381	SlogP: 1.0404	Reactive groups: 1

Topological Properties
Globularity: 0.0707017	Sterimol/B1: 2.20166	Sterimol/B2: 4.64957	Sterimol/B3: 5.91386
Sterimol/B4: 5.94887	Sterimol/L: 17.3858

Surface and Volume Properties
Accessible surface: 624.703	Positive charged surface: 394.919	Negative charged surface: 229.785	Volume: 343.75
Hydrophobic surface: 430.829	Hydrophilic surface: 193.874

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.