MMsINC Database Search


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

MMsINC code: MMs02632974

Type: Neutral
Formula: C₂₂H₁₉N₃O

SMILES:

O(C)c1cc(Nc2nc(nc3c2cccc3)-c2cc(ccc2)C)ccc1

InChI:

InChI=1/C22H19N3O/c1-15-7-5-8-16(13-15)21-24-20-12-4-3-11-19(20)22(25-21)23-17-9-6-10-18(14-17)26-2/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)=96.764 kcal/mol

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

Topological Properties
Globularity: 0.0272525	Sterimol/B1: 2.52833	Sterimol/B2: 3.28979	Sterimol/B3: 3.54238
Sterimol/B4: 10.5807	Sterimol/L: 16.4003

Surface and Volume Properties
Accessible surface: 608.744	Positive charged surface: 372.028	Negative charged surface: 226.462	Volume: 339.875
Hydrophobic surface: 556.329	Hydrophilic surface: 52.415

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.