MMsINC Database Search


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

MMsINC code: MMs01222202

Type: Ionized
Formula: C₂₀H₂₄N₄O+2

SMILES:

Oc1c2ncccc2ccc1C([NH+]1CC[NH+](CC1)C)c1cccnc1

InChI:

InChI=1/C20H22N4O/c1-23-10-12-24(13-11-23)19(16-5-2-8-21-14-16)17-7-6-15-4-3-9-22-18(15)20(17)25/h2-9,14,19,25H,10-13H2,1H3/p+2/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=123.617 kcal/mol

Physical Properties
Molecular Weight: 336.439 g/mol	logS: -1.99063	SlogP: -0.0665	Reactive groups: 0

Topological Properties
Globularity: 0.135139	Sterimol/B1: 2.5666	Sterimol/B2: 3.81556	Sterimol/B3: 4.1786
Sterimol/B4: 9.33842	Sterimol/L: 15.9817

Surface and Volume Properties
Accessible surface: 593.922	Positive charged surface: 466.014	Negative charged surface: 121.953	Volume: 344.5
Hydrophobic surface: 473.559	Hydrophilic surface: 120.363

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	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:

MMs01222201
ENAMINE-ZINC00038286