MMsINC Database Search


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

MMsINC code: MMs00413918

Type: Neutral
Formula: C₁₆H₁₈N₄O

SMILES:

O=C(NCCNc1nc2cc(ccc2cc1C#N)C)CC

InChI:

InChI=1/C16H18N4O/c1-3-15(21)18-6-7-19-16-13(10-17)9-12-5-4-11(2)8-14(12)20-16/h4-5,8-9H,3,6-7H2,1-2H3,(H,18,21)(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.666 kcal/mol

Physical Properties
Molecular Weight: 282.347 g/mol	logS: -3.28769	SlogP: 2.353	Reactive groups: 0

Topological Properties
Globularity: 0.0101861	Sterimol/B1: 2.37626	Sterimol/B2: 2.51322	Sterimol/B3: 4.25639
Sterimol/B4: 7.69457	Sterimol/L: 17.56

Surface and Volume Properties
Accessible surface: 570.602	Positive charged surface: 368.595	Negative charged surface: 196.312	Volume: 283.625
Hydrophobic surface: 396.613	Hydrophilic surface: 173.989

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.