MMsINC Database Search


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MMsINC code: MMs00336548

Type: Ionized
Formula: C₁₆H₂₂N₃O₄+

SMILES:

O=C1C(C(=O)C)C(N(CCC[NH2+]CCO)C1=O)c1cccnc1

InChI:

InChI=1/C16H21N3O4/c1-11(21)13-14(12-4-2-5-18-10-12)19(16(23)15(13)22)8-3-6-17-7-9-20/h2,4-5,10,13-14,17,20H,3,6-9H2,1H3/p+1/t13-,14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.7105 kcal/mol

Physical Properties
Molecular Weight: 320.369 g/mol	logS: -0.48404	SlogP: -1.2195	Reactive groups: 0

Topological Properties
Globularity: 0.0800631	Sterimol/B1: 3.53251	Sterimol/B2: 3.5347	Sterimol/B3: 3.80178
Sterimol/B4: 7.45284	Sterimol/L: 16.649

Surface and Volume Properties
Accessible surface: 583.918	Positive charged surface: 406.792	Negative charged surface: 177.127	Volume: 308
Hydrophobic surface: 384.011	Hydrophilic surface: 199.907

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 1
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:

MMs00336543
ASINEX-ZINC04451687