MMsINC Database Search


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MMsINC code: MMs00403379

Type: Ionized
Formula: C₁₉H₃₀N₃O₂+

SMILES:

O=C(NC1CC[NH+](CC1)CC(=O)NC(C)(C)C)c1ccccc1C

InChI:

InChI=1/C19H29N3O2/c1-14-7-5-6-8-16(14)18(24)20-15-9-11-22(12-10-15)13-17(23)21-19(2,3)4/h5-8,15H,9-13H2,1-4H3,(H,20,24)(H,21,23)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.1532 kcal/mol

Physical Properties
Molecular Weight: 332.468 g/mol	logS: -3.58501	SlogP: 0.68682	Reactive groups: 0

Topological Properties
Globularity: 0.0509343	Sterimol/B1: 2.55839	Sterimol/B2: 3.02584	Sterimol/B3: 4.76833
Sterimol/B4: 6.3703	Sterimol/L: 19.4344

Surface and Volume Properties
Accessible surface: 645.543	Positive charged surface: 463.164	Negative charged surface: 182.379	Volume: 354.375
Hydrophobic surface: 515.798	Hydrophilic surface: 129.745

Pharmacophoric Properties
Hydrogen bond donors: 2	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

search links for this molecule:

Parent related molecule:

MMs00403378
ASINEX-ZINC04910173