MMsINC Database Search


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

MMsINC code: MMs01038490

Type: Ionized
Formula: C₁₇H₂₃N₄O₂+

SMILES:

o1nc(nc1CCC(=O)N1CC[NH+](CC1)C)-c1ccccc1C

InChI:

InChI=1/C17H22N4O2/c1-13-5-3-4-6-14(13)17-18-15(23-19-17)7-8-16(22)21-11-9-20(2)10-12-21/h3-6H,7-12H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.5527 kcal/mol

Physical Properties
Molecular Weight: 315.397 g/mol	logS: -3.66352	SlogP: 0.33449	Reactive groups: 0

Topological Properties
Globularity: 0.0618003	Sterimol/B1: 2.25356	Sterimol/B2: 4.03018	Sterimol/B3: 5.21687
Sterimol/B4: 5.45225	Sterimol/L: 17.0123

Surface and Volume Properties
Accessible surface: 600.662	Positive charged surface: 439.908	Negative charged surface: 160.754	Volume: 317.5
Hydrophobic surface: 483.805	Hydrophilic surface: 116.857

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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:

MMs01038489
CHEMDIV-ZINC06810805