MMsINC Database Search


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

MMsINC code: MMs03153918

Type: Neutral
Formula: C₁₈H₁₉N₃O

SMILES:

Oc1ccc(cc1)CNc1ncc(n1C)-c1ccc(cc1)C

InChI:

InChI=1/C18H19N3O/c1-13-3-7-15(8-4-13)17-12-20-18(21(17)2)19-11-14-5-9-16(22)10-6-14/h3-10,12,22H,11H2,1-2H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.8366 kcal/mol

Physical Properties
Molecular Weight: 293.37 g/mol	logS: -4.55636	SlogP: 4.33882	Reactive groups: 0

Topological Properties
Globularity: 0.0328721	Sterimol/B1: 3.06651	Sterimol/B2: 3.61195	Sterimol/B3: 3.77804
Sterimol/B4: 5.17379	Sterimol/L: 19.257

Surface and Volume Properties
Accessible surface: 566.991	Positive charged surface: 379.503	Negative charged surface: 187.488	Volume: 299.625
Hydrophobic surface: 474.687	Hydrophilic surface: 92.304

Pharmacophoric Properties
Hydrogen bond donors: 2	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.