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MMsINC code: MMs00722927

Type: Neutral
Formula: C₁₈H₂₁N₃O₇

SMILES:

O1c2c(C=C(C(=O)NCCCN3CCOCC3)C1=O)cc([N+](=O)[O-])cc2OC

InChI:

InChI=1/C18H21N3O7/c1-26-15-11-13(21(24)25)9-12-10-14(18(23)28-16(12)15)17(22)19-3-2-4-20-5-7-27-8-6-20/h9-11H,2-8H2,1H3,(H,19,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.434 kcal/mol

Physical Properties
Molecular Weight: 391.38 g/mol	logS: -4.18491	SlogP: 0.7443	Reactive groups: 0

Topological Properties
Globularity: 0.0170463	Sterimol/B1: 2.55388	Sterimol/B2: 2.58144	Sterimol/B3: 3.69355
Sterimol/B4: 7.78116	Sterimol/L: 21.0188

Surface and Volume Properties
Accessible surface: 654.96	Positive charged surface: 450.066	Negative charged surface: 204.894	Volume: 343.5
Hydrophobic surface: 455.125	Hydrophilic surface: 199.835

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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

MMs00722928
CHEMBRIDGE-ZINC02836506