MMsINC Database Search


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

MMsINC code: MMs02086736

Type: Ionized
Formula: C₁₇H₂₈N₃O₃+

SMILES:

O=C(Nc1ccc(cc1)C)CC([NH2+]CCCCCC[NH3+])C(=O)[O-]

InChI:

InChI=1/C17H27N3O3/c1-13-6-8-14(9-7-13)20-16(21)12-15(17(22)23)19-11-5-3-2-4-10-18/h6-9,15,19H,2-5,10-12,18H2,1H3,(H,20,21)(H,22,23)/p+1/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=23.8666 kcal/mol

Physical Properties
Molecular Weight: 322.429 g/mol	logS: -2.4157	SlogP: -1.19218	Reactive groups: 0

Topological Properties
Globularity: 0.0236476	Sterimol/B1: 2.34669	Sterimol/B2: 2.83861	Sterimol/B3: 2.85361
Sterimol/B4: 10.8983	Sterimol/L: 18.9607

Surface and Volume Properties
Accessible surface: 658.388	Positive charged surface: 478.017	Negative charged surface: 180.371	Volume: 331.75
Hydrophobic surface: 454.549	Hydrophilic surface: 203.839

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

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:

MMs02086735
IFLAB-ZINC05257670