MMsINC Database Search


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

MMsINC code: MMs01771532

Type: Ionized
Formula: C₁₆H₂₅N₂O₃+

SMILES:

O(C(=O)C(NC(=O)C([NH3+])CC(C)C)Cc1ccccc1)C

InChI:

InChI=1/C16H24N2O3/c1-11(2)9-13(17)15(19)18-14(16(20)21-3)10-12-7-5-4-6-8-12/h4-8,11,13-14H,9-10,17H2,1-3H3,(H,18,19)/p+1/t13-,14+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.7131 kcal/mol

Physical Properties
Molecular Weight: 293.387 g/mol	logS: -3.22704	SlogP: 0.54347	Reactive groups: 0

Topological Properties
Globularity: 0.136848	Sterimol/B1: 3.56391	Sterimol/B2: 3.767	Sterimol/B3: 5.97475
Sterimol/B4: 5.98287	Sterimol/L: 14.4369

Surface and Volume Properties
Accessible surface: 570.487	Positive charged surface: 407.607	Negative charged surface: 162.88	Volume: 306.75
Hydrophobic surface: 418.563	Hydrophilic surface: 151.924

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
Chiral centers: 2

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:

MMs01771531
IBS-ZINC01605754