MMsINC Database Search


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

MMsINC code: MMs02698626

Type: Neutral
Formula: C₂₀H₁₉N₃O

SMILES:

O=C(Nc1cc(cc(c1)C)C)c1cnc(nc1C)-c1ccccc1

InChI:

InChI=1/C20H19N3O/c1-13-9-14(2)11-17(10-13)23-20(24)18-12-21-19(22-15(18)3)16-7-5-4-6-8-16/h4-12H,1-3H3,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.6355 kcal/mol

Physical Properties
Molecular Weight: 317.392 g/mol	logS: -6.20462	SlogP: 4.32116	Reactive groups: 0

Topological Properties
Globularity: 0.0166834	Sterimol/B1: 2.14506	Sterimol/B2: 2.75551	Sterimol/B3: 3.59768
Sterimol/B4: 7.32512	Sterimol/L: 18.6413

Surface and Volume Properties
Accessible surface: 600.923	Positive charged surface: 374.178	Negative charged surface: 221.69	Volume: 320.375
Hydrophobic surface: 555.051	Hydrophilic surface: 45.872

Pharmacophoric Properties
Hydrogen bond donors: 1	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.