MMsINC Database Search


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

MMsINC code: MMs02664301

Type: Neutral
Formula: C₂₁H₁₉N₃O₂

SMILES:

O=C(Nc1cc(ccc1)C(=O)Nc1nccc(c1)C)c1ccccc1C

InChI:

InChI=1/C21H19N3O2/c1-14-10-11-22-19(12-14)24-20(25)16-7-5-8-17(13-16)23-21(26)18-9-4-3-6-15(18)2/h3-13H,1-2H3,(H,23,26)(H,22,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.425 kcal/mol

Physical Properties
Molecular Weight: 345.402 g/mol	logS: -5.32582	SlogP: 4.20304	Reactive groups: 0

Topological Properties
Globularity: 0.0147399	Sterimol/B1: 2.90447	Sterimol/B2: 3.48886	Sterimol/B3: 4.67479
Sterimol/B4: 6.28028	Sterimol/L: 19.972

Surface and Volume Properties
Accessible surface: 619.886	Positive charged surface: 375.003	Negative charged surface: 244.883	Volume: 337.875
Hydrophobic surface: 540.809	Hydrophilic surface: 79.077

Pharmacophoric Properties
Hydrogen bond donors: 2	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.