MMsINC Database Search


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MMsINC code: MMs00322377

Type: Ionized
Formula: C₁₆H₂₀N₃O₃+

SMILES:

o1nc(cc1-c1ccccc1)C(=O)NCC[NH+]1CCOCC1

InChI:

InChI=1/C16H19N3O3/c20-16(17-6-7-19-8-10-21-11-9-19)14-12-15(22-18-14)13-4-2-1-3-5-13/h1-5,12H,6-11H2,(H,17,20)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.2172 kcal/mol

Physical Properties
Molecular Weight: 302.354 g/mol	logS: -2.89044	SlogP: -0.0135	Reactive groups: 0

Topological Properties
Globularity: 0.0138904	Sterimol/B1: 3.04402	Sterimol/B2: 3.1911	Sterimol/B3: 3.59905
Sterimol/B4: 4.13661	Sterimol/L: 19.7771

Surface and Volume Properties
Accessible surface: 582.097	Positive charged surface: 399.761	Negative charged surface: 182.336	Volume: 294.25
Hydrophobic surface: 458.03	Hydrophilic surface: 124.067

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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:

MMs00322376
ASINEX-ZINC04272455