MMsINC Database Search


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

MMsINC code: MMs00600285

Type: Neutral
Formula: C₂₂H₁₉N₃O

SMILES:

O(C)c1ccc(Nc2nc(c3cc(ccc3n2)C)-c2ccccc2)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.6151 kcal/mol

Physical Properties
Molecular Weight: 341.414 g/mol	logS: -7.27596	SlogP: 5.35742	Reactive groups: 0

Topological Properties
Globularity: 0.0312754	Sterimol/B1: 2.31585	Sterimol/B2: 2.31806	Sterimol/B3: 3.70893
Sterimol/B4: 9.17298	Sterimol/L: 17.8038

Surface and Volume Properties
Accessible surface: 612.534	Positive charged surface: 385.571	Negative charged surface: 219.2	Volume: 338.625
Hydrophobic surface: 550.6	Hydrophilic surface: 61.934

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: 1	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.