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MMsINC code: MMs00722928

Type: Ionized
Formula: C₁₈H₂₂N₃O₇+

SMILES:

O1c2c(C=C(C(=O)NCCC[NH+]3CCOCC3)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)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.4954 kcal/mol

Physical Properties
Molecular Weight: 392.388 g/mol	logS: -4.16052	SlogP: -0.6728	Reactive groups: 0

Topological Properties
Globularity: 0.043239	Sterimol/B1: 2.53188	Sterimol/B2: 2.78528	Sterimol/B3: 5.22584
Sterimol/B4: 7.83987	Sterimol/L: 20.1541

Surface and Volume Properties
Accessible surface: 655.477	Positive charged surface: 458.258	Negative charged surface: 197.219	Volume: 349.5
Hydrophobic surface: 436.054	Hydrophilic surface: 219.423

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 1
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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Parent related molecule:

MMs00722927
CHEMBRIDGE-ZINC02836506