MMsINC Database Search


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

MMsINC code: MMs01310990

Type: Neutral
Formula: C₁₈H₂₁N₂O₃+

SMILES:

O(C(=O)c1ccccc1NC(=O)C[NH+](Cc1ccccc1)C)C

InChI:

InChI=1/C18H20N2O3/c1-20(12-14-8-4-3-5-9-14)13-17(21)19-16-11-7-6-10-15(16)18(22)23-2/h3-11H,12-13H2,1-2H3,(H,19,21)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.946 kcal/mol

Physical Properties
Molecular Weight: 313.377 g/mol	logS: -3.6101	SlogP: 1.393	Reactive groups: 0

Topological Properties
Globularity: 0.0366612	Sterimol/B1: 1.97102	Sterimol/B2: 4.60518	Sterimol/B3: 4.85272
Sterimol/B4: 6.01135	Sterimol/L: 17.8485

Surface and Volume Properties
Accessible surface: 599.877	Positive charged surface: 413.998	Negative charged surface: 185.879	Volume: 317.5
Hydrophobic surface: 513.492	Hydrophilic surface: 86.385

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

Ions/Tautomers related molecules

MMs01310991
ENAMINE-ZINC03217323