MMsINC Database Search


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

MMsINC code: MMs01386443

Type: Neutral
Formula: C₂₀H₂₄N₄O

SMILES:

O=C(N1CCc2c1cccc2)C(N1CCN(CC1)c1ncccc1)C

InChI:

InChI=1/C20H24N4O/c1-16(20(25)24-11-9-17-6-2-3-7-18(17)24)22-12-14-23(15-13-22)19-8-4-5-10-21-19/h2-8,10,16H,9,11-15H2,1H3/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=151.861 kcal/mol

Physical Properties
Molecular Weight: 336.439 g/mol	logS: -2.81366	SlogP: 2.18137	Reactive groups: 0

Topological Properties
Globularity: 0.0651013	Sterimol/B1: 2.30644	Sterimol/B2: 2.50846	Sterimol/B3: 5.02386
Sterimol/B4: 7.23317	Sterimol/L: 18.2654

Surface and Volume Properties
Accessible surface: 602.334	Positive charged surface: 429.842	Negative charged surface: 172.492	Volume: 337.5
Hydrophobic surface: 547.905	Hydrophilic surface: 54.429

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

Ions/Tautomers related molecules

MMs01386444
ENAMINE-ZINC03346153