MMsINC Database Search


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

MMsINC code: MMs02526343

Type: Ionized
Formula: C₁₈H₂₈N₃O₂+

SMILES:

O1CC[NH+](CC1)C(CNC(=O)C1CCCCC1)c1cccnc1

InChI:

InChI=1/C18H27N3O2/c22-18(15-5-2-1-3-6-15)20-14-17(16-7-4-8-19-13-16)21-9-11-23-12-10-21/h4,7-8,13,15,17H,1-3,5-6,9-12,14H2,(H,20,22)/p+1/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.2257 kcal/mol

Physical Properties
Molecular Weight: 318.441 g/mol	logS: -2.29237	SlogP: 0.8298	Reactive groups: 0

Topological Properties
Globularity: 0.0839583	Sterimol/B1: 2.42753	Sterimol/B2: 3.22265	Sterimol/B3: 4.09049
Sterimol/B4: 7.23514	Sterimol/L: 15.8183

Surface and Volume Properties
Accessible surface: 563.664	Positive charged surface: 472.337	Negative charged surface: 91.3273	Volume: 332
Hydrophobic surface: 482.848	Hydrophilic surface: 80.816

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

MMs02526342
NIH-ZINC03959018