MMsINC Database Search


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

MMsINC code: MMs00477937

Type: Neutral
Formula: C₂₄H₁₉N₃O₂

SMILES:

O=C1N(Cc2ccccc2)C(=O)N(c2[nH]c3c(c12)cccc3)Cc1ccccc1

InChI:

InChI=1/C24H19N3O2/c28-23-21-19-13-7-8-14-20(19)25-22(21)26(15-17-9-3-1-4-10-17)24(29)27(23)16-18-11-5-2-6-12-18/h1-14,25H,15-16H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.0289 kcal/mol

Physical Properties
Molecular Weight: 381.435 g/mol	logS: -5.86288	SlogP: 5.4833	Reactive groups: 0

Topological Properties
Globularity: 0.108094	Sterimol/B1: 2.92984	Sterimol/B2: 3.01339	Sterimol/B3: 4.69623
Sterimol/B4: 10.9847	Sterimol/L: 15.3292

Surface and Volume Properties
Accessible surface: 627.127	Positive charged surface: 341.294	Negative charged surface: 279.387	Volume: 365.625
Hydrophobic surface: 567.55	Hydrophilic surface: 59.577

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 0

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.