MMsINC Database Search


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

MMsINC code: MMs00910531

Type: Ionized
Formula: C₂₁H₂₃N₄O₂+

SMILES:

O1CC[NH+](CC1)CCNC(=O)c1cc(nc2c1cccc2)-c1ncccc1

InChI:

InChI=1/C21H22N4O2/c26-21(23-9-10-25-11-13-27-14-12-25)17-15-20(19-7-3-4-8-22-19)24-18-6-2-1-5-16(17)18/h1-8,15H,9-14H2,(H,23,26)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.902 kcal/mol

Physical Properties
Molecular Weight: 363.441 g/mol	logS: -3.39037	SlogP: 0.9417	Reactive groups: 0

Topological Properties
Globularity: 0.045726	Sterimol/B1: 2.49614	Sterimol/B2: 3.69829	Sterimol/B3: 3.79552
Sterimol/B4: 11.274	Sterimol/L: 17.3674

Surface and Volume Properties
Accessible surface: 650.979	Positive charged surface: 470.446	Negative charged surface: 174.824	Volume: 357.875
Hydrophobic surface: 541.32	Hydrophilic surface: 109.659

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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:

Parent related molecule:

MMs00910530
CHEMDIV-ZINC03328023