MMsINC Database Search


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MMsINC code: MMs00292767

Type: Ionized
Formula: C₁₉H₂₂N₃O₄+

SMILES:

O=C(c1cc([N+](=O)[O-])ccc1NC(=O)C[NH+](CC)CC)c1ccccc1

InChI:

InChI=1/C19H21N3O4/c1-3-21(4-2)13-18(23)20-17-11-10-15(22(25)26)12-16(17)19(24)14-8-6-5-7-9-14/h5-12H,3-4,13H2,1-2H3,(H,20,23)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.8758 kcal/mol

Physical Properties
Molecular Weight: 356.402 g/mol	logS: -4.97793	SlogP: 1.689	Reactive groups: 0

Topological Properties
Globularity: 0.0957939	Sterimol/B1: 2.57328	Sterimol/B2: 5.24829	Sterimol/B3: 6.26669
Sterimol/B4: 6.67004	Sterimol/L: 16.2295

Surface and Volume Properties
Accessible surface: 635.456	Positive charged surface: 364.448	Negative charged surface: 271.008	Volume: 344
Hydrophobic surface: 447.607	Hydrophilic surface: 187.849

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:

MMs00292766
ASINEX-ZINC03899164