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MMsINC code: MMs00257124

Type: Neutral
Formula: C₁₈H₂₂N₂O₅

SMILES:

O(C(=O)c1cnc2c(cc(cc2)C(OCC)=O)c1NCCCO)CC

InChI:

InChI=1/C18H22N2O5/c1-3-24-17(22)12-6-7-15-13(10-12)16(19-8-5-9-21)14(11-20-15)18(23)25-4-2/h6-7,10-11,21H,3-5,8-9H2,1-2H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=124.466 kcal/mol

Physical Properties
Molecular Weight: 346.383 g/mol	logS: -3.18699	SlogP: 2.3825	Reactive groups: 0

Topological Properties
Globularity: 0.0290353	Sterimol/B1: 2.93398	Sterimol/B2: 2.97353	Sterimol/B3: 4.77209
Sterimol/B4: 8.14495	Sterimol/L: 19.328

Surface and Volume Properties
Accessible surface: 650.222	Positive charged surface: 474.845	Negative charged surface: 169.695	Volume: 333.25
Hydrophobic surface: 450.243	Hydrophilic surface: 199.979

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.