MMsINC Database Search


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MMsINC code: MMs00565305

Type: Ionized
Formula: C₁₇H₁₈N₃O₃+

SMILES:

O=C1C(C(=O)C)C(N(CCc2[nH+]c[nH]c2)C1=O)c1ccccc1

InChI:

InChI=1/C17H17N3O3/c1-11(21)14-15(12-5-3-2-4-6-12)20(17(23)16(14)22)8-7-13-9-18-10-19-13/h2-6,9-10,14-15H,7-8H2,1H3,(H,18,19)/p+1/t14-,15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.6971 kcal/mol

Physical Properties
Molecular Weight: 312.349 g/mol	logS: -2.56252	SlogP: 0.82457	Reactive groups: 0

Topological Properties
Globularity: 0.175599	Sterimol/B1: 2.23365	Sterimol/B2: 2.57117	Sterimol/B3: 5.62269
Sterimol/B4: 9.39188	Sterimol/L: 13.7988

Surface and Volume Properties
Accessible surface: 557.881	Positive charged surface: 370.058	Negative charged surface: 187.822	Volume: 300
Hydrophobic surface: 348.09	Hydrophilic surface: 209.791

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 2
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

search links for this molecule:

Parent related molecule:

MMs00565300
CHEMBLOCK-ZINC04625501