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MMsINC code: MMs02844690

Type: Ionized
Formula: C₁₈H₂₀N₃O₄+

SMILES:

O=C1NC(=O)c2c3c1c(ccc3c([N+](=O)[O-])cc2)CC[NH+](CC)CC

InChI:

InChI=1/C18H19N3O4/c1-3-20(4-2)10-9-11-5-6-12-14(21(24)25)8-7-13-16(12)15(11)18(23)19-17(13)22/h5-8H,3-4,9-10H2,1-2H3,(H,19,22,23)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.7931 kcal/mol

Physical Properties
Molecular Weight: 342.375 g/mol	logS: -5.27178	SlogP: 1.09877	Reactive groups: 0

Topological Properties
Globularity: 0.061873	Sterimol/B1: 2.41201	Sterimol/B2: 4.13269	Sterimol/B3: 4.66769
Sterimol/B4: 6.38098	Sterimol/L: 15.3145

Surface and Volume Properties
Accessible surface: 569.278	Positive charged surface: 327.781	Negative charged surface: 231.324	Volume: 318.75
Hydrophobic surface: 336.614	Hydrophilic surface: 232.664

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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:

MMs02844689
PUBCHEM-ZINC02003016