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MMsINC code: MMs00291506

Type: Ionized
Formula: C₁₉H₂₄N₃O₄+

SMILES:

O(CC(O)C[NH+]1CCN(CC1)c1ccc([N+](=O)[O-])cc1)c1ccccc1

InChI:

InChI=1/C19H23N3O4/c23-18(15-26-19-4-2-1-3-5-19)14-20-10-12-21(13-11-20)16-6-8-17(9-7-16)22(24)25/h1-9,18,23H,10-15H2/p+1/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=127.708 kcal/mol

Physical Properties
Molecular Weight: 358.418 g/mol	logS: -3.76704	SlogP: 0.7396	Reactive groups: 0

Topological Properties
Globularity: 0.0207005	Sterimol/B1: 3.32638	Sterimol/B2: 3.57262	Sterimol/B3: 3.73861
Sterimol/B4: 3.86217	Sterimol/L: 22.1725

Surface and Volume Properties
Accessible surface: 642.097	Positive charged surface: 405.576	Negative charged surface: 236.522	Volume: 348.25
Hydrophobic surface: 497.052	Hydrophilic surface: 145.045

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

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs00291505
ASINEX-ZINC03880466