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MMsINC code: MMs00540624

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)=89.2372 kcal/mol

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

Topological Properties
Globularity: 0.0780969	Sterimol/B1: 2.72271	Sterimol/B2: 3.99578	Sterimol/B3: 4.47973
Sterimol/B4: 4.88689	Sterimol/L: 18.1752

Surface and Volume Properties
Accessible surface: 576.873	Positive charged surface: 356.162	Negative charged surface: 220.711	Volume: 331
Hydrophobic surface: 403.037	Hydrophilic surface: 173.836

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:

MMs00540623
CHEMBLOCK-ZINC03879445