MMsINC Database Search


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

MMsINC code: MMs01122903

Type: Neutral
Formula: C₂₀H₂₄N₄O

SMILES:

O=C(N(CC)CC)c1n(nc(c1)-c1n(ccc1)C)-c1cc(ccc1)C

InChI:

InChI=1/C20H24N4O/c1-5-23(6-2)20(25)19-14-17(18-11-8-12-22(18)4)21-24(19)16-10-7-9-15(3)13-16/h7-14H,5-6H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=127.923 kcal/mol

Physical Properties
Molecular Weight: 336.439 g/mol	logS: -3.5614	SlogP: 4.02742	Reactive groups: 0

Topological Properties
Globularity: 0.0866733	Sterimol/B1: 2.92205	Sterimol/B2: 4.37106	Sterimol/B3: 4.83792
Sterimol/B4: 8.94394	Sterimol/L: 14.6814

Surface and Volume Properties
Accessible surface: 604.828	Positive charged surface: 383.746	Negative charged surface: 221.082	Volume: 344.75
Hydrophobic surface: 506.564	Hydrophilic surface: 98.264

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
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:

Ions/Tautomers related molecules: no related molecules available.