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MMsINC code: MMs00925784

Type: Ionized
Formula: C₁₆H₂₆N₃O₂+

SMILES:

O=C(C)c1c(C)c([nH]c1C)C(=O)NCCC[NH+]1CCCC1

InChI:

InChI=1/C16H25N3O2/c1-11-14(13(3)20)12(2)18-15(11)16(21)17-7-6-10-19-8-4-5-9-19/h18H,4-10H2,1-3H3,(H,17,21)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=22.5705 kcal/mol

Physical Properties
Molecular Weight: 292.403 g/mol	logS: -1.54093	SlogP: 0.63274	Reactive groups: 0

Topological Properties
Globularity: 0.057801	Sterimol/B1: 2.11066	Sterimol/B2: 3.13308	Sterimol/B3: 4.4475
Sterimol/B4: 6.97192	Sterimol/L: 18.5597

Surface and Volume Properties
Accessible surface: 582.743	Positive charged surface: 433.343	Negative charged surface: 149.4	Volume: 307.375
Hydrophobic surface: 451.124	Hydrophilic surface: 131.619

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:

MMs00925783
CHEMDIV-ZINC04099317