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MMsINC code: MMs01682030

Type: Tautomer
Formula: C₁₆H₂₁N₃O₃

SMILES:

O1CCN(CC1)CC(O)Cn1cc(c2c1cccc2)\C=N\O

InChI:

InChI=1/C16H21N3O3/c20-14(11-18-5-7-22-8-6-18)12-19-10-13(9-17-21)15-3-1-2-4-16(15)19/h1-4,9-10,14,20-21H,5-8,11-12H2/b17-9+/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.571 kcal/mol

Physical Properties
Molecular Weight: 303.362 g/mol	logS: -1.37695	SlogP: 1.4089	Reactive groups: 0

Topological Properties
Globularity: 0.0793828	Sterimol/B1: 2.93861	Sterimol/B2: 3.18575	Sterimol/B3: 4.78573
Sterimol/B4: 7.12183	Sterimol/L: 16.6154

Surface and Volume Properties
Accessible surface: 559.808	Positive charged surface: 403.159	Negative charged surface: 150.805	Volume: 296.5
Hydrophobic surface: 413.162	Hydrophilic surface: 146.646

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
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:

MMs01682029
ENAMINE-ZINC06590784