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MMsINC code: MMs00540628

Type: Ionized
Formula: C₁₈H₂₂N₃O₅-

SMILES:

O=C(N1CCN(CC1)c1ccc([N+](=O)[O-])cc1)C1CCCCC1C(=O)[O-]

InChI:

InChI=1/C18H23N3O5/c22-17(15-3-1-2-4-16(15)18(23)24)20-11-9-19(10-12-20)13-5-7-14(8-6-13)21(25)26/h5-8,15-16H,1-4,9-12H2,(H,23,24)/p-1/t15-,16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.0888 kcal/mol

Physical Properties
Molecular Weight: 360.39 g/mol	logS: -3.67001	SlogP: 0.7997	Reactive groups: 0

Topological Properties
Globularity: 0.0745272	Sterimol/B1: 2.75225	Sterimol/B2: 3.8029	Sterimol/B3: 4.28624
Sterimol/B4: 5.80093	Sterimol/L: 18.1495

Surface and Volume Properties
Accessible surface: 580.943	Positive charged surface: 353.602	Negative charged surface: 227.341	Volume: 330.125
Hydrophobic surface: 403.828	Hydrophilic surface: 177.115

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 2	Basic groups: 0
Chiral centers: 2

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:

MMs00540627
CHEMBLOCK-ZINC03879447