MMsINC Database Search


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MMsINC code: MMs00417719

Type: Ionized
Formula: C₁₆H₂₆N₃O₂+

SMILES:

O(C)c1ccc(cc1)CNC(=O)C(N1CC[NH+](CC1)C)C

InChI:

InChI=1/C16H25N3O2/c1-13(19-10-8-18(2)9-11-19)16(20)17-12-14-4-6-15(21-3)7-5-14/h4-7,13H,8-12H2,1-3H3,(H,17,20)/p+1/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.8294 kcal/mol

Physical Properties
Molecular Weight: 292.403 g/mol	logS: -1.82883	SlogP: -0.2034	Reactive groups: 0

Topological Properties
Globularity: 0.0572244	Sterimol/B1: 2.36755	Sterimol/B2: 2.37646	Sterimol/B3: 5.25307
Sterimol/B4: 5.9103	Sterimol/L: 19.2966

Surface and Volume Properties
Accessible surface: 586.886	Positive charged surface: 476.671	Negative charged surface: 110.215	Volume: 310.625
Hydrophobic surface: 471.327	Hydrophilic surface: 115.559

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 1
Chiral centers: 1

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:

MMs00417718
ASINEX-ZINC04968657