MMsINC Database Search


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

MMsINC code: MMs01775396

Type: Neutral
Formula: C₁₉H₂₃N₃O

SMILES:

Oc1ccccc1CNc1nc2c(n1CCCCC)cccc2

InChI:

InChI=1/C19H23N3O/c1-2-3-8-13-22-17-11-6-5-10-16(17)21-19(22)20-14-15-9-4-7-12-18(15)23/h4-7,9-12,23H,2-3,8,13-14H2,1H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.5268 kcal/mol

Physical Properties
Molecular Weight: 309.413 g/mol	logS: -5.06216	SlogP: 5.077	Reactive groups: 0

Topological Properties
Globularity: 0.095114	Sterimol/B1: 2.20014	Sterimol/B2: 3.64621	Sterimol/B3: 4.05791
Sterimol/B4: 11.6908	Sterimol/L: 15.3394

Surface and Volume Properties
Accessible surface: 605.954	Positive charged surface: 402.751	Negative charged surface: 203.203	Volume: 324.125
Hydrophobic surface: 506.244	Hydrophilic surface: 99.71

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: 1	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.