MMsINC Database Search


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

MMsINC code: MMs02652616

Type: Neutral
Formula: C₁₈H₁₈N₄O

SMILES:

O=C(Nc1cc2nc(C)c(nc2cc1)C)NCc1ccccc1

InChI:

InChI=1/C18H18N4O/c1-12-13(2)21-17-10-15(8-9-16(17)20-12)22-18(23)19-11-14-6-4-3-5-7-14/h3-10H,11H2,1-2H3,(H2,19,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.326 kcal/mol

Physical Properties
Molecular Weight: 306.369 g/mol	logS: -3.12207	SlogP: 3.83474	Reactive groups: 0

Topological Properties
Globularity: 0.0241667	Sterimol/B1: 3.09105	Sterimol/B2: 3.66033	Sterimol/B3: 3.71142
Sterimol/B4: 5.04136	Sterimol/L: 19.1905

Surface and Volume Properties
Accessible surface: 585.021	Positive charged surface: 365.712	Negative charged surface: 219.309	Volume: 300.75
Hydrophobic surface: 480.103	Hydrophilic surface: 104.918

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.