MMsINC Database Search


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

MMsINC code: MMs03345536

Type: Ionized
Formula: C₂₀H₂₅N₄O₂+

SMILES:

O(C)c1cc(Nc2nc(nc3c2cccc3)CC[NH+](C)C)ccc1OC

InChI:

InChI=1/C20H24N4O2/c1-24(2)12-11-19-22-16-8-6-5-7-15(16)20(23-19)21-14-9-10-17(25-3)18(13-14)26-4/h5-10,13H,11-12H2,1-4H3,(H,21,22,23)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.1223 kcal/mol

Physical Properties
Molecular Weight: 353.446 g/mol	logS: -3.90711	SlogP: 2.07757	Reactive groups: 0

Topological Properties
Globularity: 0.132156	Sterimol/B1: 2.76441	Sterimol/B2: 3.89769	Sterimol/B3: 5.00658
Sterimol/B4: 10.4238	Sterimol/L: 15.591

Surface and Volume Properties
Accessible surface: 669.06	Positive charged surface: 530.342	Negative charged surface: 133.216	Volume: 360.125
Hydrophobic surface: 559.26	Hydrophilic surface: 109.8

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:

MMs03345535
PUBCHEM-ZINC05680092