MMsINC Database Search


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

MMsINC code: MMs01961905

Type: Neutral
Formula: C₂₂H₁₉N₃O

SMILES:

O=C(NCCc1[nH]c(nc1)-c1ccccc1)c1cc2c(cc1)cccc2

InChI:

InChI=1/C22H19N3O/c26-22(19-11-10-16-6-4-5-9-18(16)14-19)23-13-12-20-15-24-21(25-20)17-7-2-1-3-8-17/h1-11,14-15H,12-13H2,(H,23,26)(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.8369 kcal/mol

Physical Properties
Molecular Weight: 341.414 g/mol	logS: -6.68106	SlogP: 4.20237	Reactive groups: 0

Topological Properties
Globularity: 0.0374385	Sterimol/B1: 2.70484	Sterimol/B2: 3.25685	Sterimol/B3: 4.47064
Sterimol/B4: 5.06787	Sterimol/L: 21.777

Surface and Volume Properties
Accessible surface: 639.14	Positive charged surface: 377.576	Negative charged surface: 251.037	Volume: 340
Hydrophobic surface: 567.133	Hydrophilic surface: 72.007

Pharmacophoric Properties
Hydrogen bond donors: 3	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.