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MMsINC code: MMs02264220

Type: Neutral
Formula: C₁₉H₂₄N₂O₅

SMILES:

O1c2cc(N(CC)CC)ccc2C=C(C(=O)NC(OCCCC)=O)C1=O

InChI:

InChI=1/C19H24N2O5/c1-4-7-10-25-19(24)20-17(22)15-11-13-8-9-14(21(5-2)6-3)12-16(13)26-18(15)23/h8-9,11-12H,4-7,10H2,1-3H3,(H,20,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.8613 kcal/mol

Physical Properties
Molecular Weight: 360.41 g/mol	logS: -5.04332	SlogP: 2.8881	Reactive groups: 0

Topological Properties
Globularity: 0.0177154	Sterimol/B1: 3.18494	Sterimol/B2: 3.53991	Sterimol/B3: 3.91486
Sterimol/B4: 5.69229	Sterimol/L: 21.9825

Surface and Volume Properties
Accessible surface: 656.268	Positive charged surface: 443.351	Negative charged surface: 212.917	Volume: 348.375
Hydrophobic surface: 432.441	Hydrophilic surface: 223.827

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.