MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs02079046

Type: Ionized
Formula: C₁₆H₂₆N₃O₂+

SMILES:

O=C(Nc1cc(C)c(cc1)C)C(=O)NCC[NH+](CC)CC

InChI:

InChI=1/C16H25N3O2/c1-5-19(6-2)10-9-17-15(20)16(21)18-14-8-7-12(3)13(4)11-14/h7-8,11H,5-6,9-10H2,1-4H3,(H,17,20)(H,18,21)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.6487 kcal/mol

Physical Properties
Molecular Weight: 292.403 g/mol	logS: -3.2353	SlogP: 0.28284	Reactive groups: 0

Topological Properties
Globularity: 0.0367535	Sterimol/B1: 2.24936	Sterimol/B2: 2.41192	Sterimol/B3: 4.69425
Sterimol/B4: 6.11268	Sterimol/L: 18.3019

Surface and Volume Properties
Accessible surface: 603.205	Positive charged surface: 418.923	Negative charged surface: 184.282	Volume: 313.75
Hydrophobic surface: 450.47	Hydrophilic surface: 152.735

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:

MMs02079045
IFLAB-ZINC05184323