MMsINC Database Search


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

MMsINC code: MMs02307421

Type: Ionized
Formula: C₁₈H₂₉N₂O₃+

SMILES:

O(C(=O)c1ccc(NC(=O)C([NH+](CC)CC)C)cc1)CCCC

InChI:

InChI=1/C18H28N2O3/c1-5-8-13-23-18(22)15-9-11-16(12-10-15)19-17(21)14(4)20(6-2)7-3/h9-12,14H,5-8,13H2,1-4H3,(H,19,21)/p+1/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.5031 kcal/mol

Physical Properties
Molecular Weight: 321.441 g/mol	logS: -3.86803	SlogP: 1.8952	Reactive groups: 0

Topological Properties
Globularity: 0.035485	Sterimol/B1: 2.96906	Sterimol/B2: 3.58275	Sterimol/B3: 4.31486
Sterimol/B4: 5.44237	Sterimol/L: 20.7034

Surface and Volume Properties
Accessible surface: 647.651	Positive charged surface: 456.25	Negative charged surface: 191.401	Volume: 343.75
Hydrophobic surface: 494.22	Hydrophilic surface: 153.431

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

MMs02307420
NCID-ZINC01671422