MMsINC Database Search


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

MMsINC code: MMs00417585

Type: Ionized
Formula: C₁₈H₂₉N₂O₃+

SMILES:

O(C)c1cc(OC)ccc1CNC(=O)C[NH+]1CC(CC(C1)C)C

InChI:

InChI=1/C18H28N2O3/c1-13-7-14(2)11-20(10-13)12-18(21)19-9-15-5-6-16(22-3)8-17(15)23-4/h5-6,8,13-14H,7,9-12H2,1-4H3,(H,19,21)/p+1/t13-,14+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.4711 kcal/mol

Physical Properties
Molecular Weight: 321.441 g/mol	logS: -2.66296	SlogP: 1.1472	Reactive groups: 0

Topological Properties
Globularity: 0.0697312	Sterimol/B1: 2.18891	Sterimol/B2: 3.17387	Sterimol/B3: 4.85055
Sterimol/B4: 8.64119	Sterimol/L: 17.6425

Surface and Volume Properties
Accessible surface: 633.495	Positive charged surface: 518.367	Negative charged surface: 115.128	Volume: 338
Hydrophobic surface: 526.665	Hydrophilic surface: 106.83

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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:

MMs00417584
ASINEX-ZINC04968584