MMsINC Database Search


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

MMsINC code: MMs01396936

Type: Neutral
Formula: C₂₂H₁₉N₃O

SMILES:

O=C(Nc1ccc(cc1)-c1[nH]c2c(n1)cccc2)c1cccc(C)c1C

InChI:

InChI=1/C22H19N3O/c1-14-6-5-7-18(15(14)2)22(26)23-17-12-10-16(11-13-17)21-24-19-8-3-4-9-20(19)25-21/h3-13H,1-2H3,(H,23,26)(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.499 kcal/mol

Physical Properties
Molecular Weight: 341.414 g/mol	logS: -7.40807	SlogP: 5.09904	Reactive groups: 0

Topological Properties
Globularity: 0.0123198	Sterimol/B1: 2.5616	Sterimol/B2: 2.7548	Sterimol/B3: 3.34019
Sterimol/B4: 5.86064	Sterimol/L: 20.481

Surface and Volume Properties
Accessible surface: 607.874	Positive charged surface: 348.839	Negative charged surface: 259.034	Volume: 336.625
Hydrophobic surface: 548.278	Hydrophilic surface: 59.596

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: 1	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.