MMsINC Database Search


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

MMsINC code: MMs00875370

Type: Neutral
Formula: C₂₂H₂₁N₃O₂

SMILES:

O=C1N(C)C(=O)N(c2c1c(n(c2)-c1ccccc1C)-c1ccc(cc1)C)C

InChI:

InChI=1/C22H21N3O2/c1-14-9-11-16(12-10-14)20-19-18(23(3)22(27)24(4)21(19)26)13-25(20)17-8-6-5-7-15(17)2/h5-13H,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.6212 kcal/mol

Physical Properties
Molecular Weight: 359.429 g/mol	logS: -4.91658	SlogP: 4.40294	Reactive groups: 0

Topological Properties
Globularity: 0.126482	Sterimol/B1: 2.45482	Sterimol/B2: 3.17914	Sterimol/B3: 4.92035
Sterimol/B4: 9.37252	Sterimol/L: 13.813

Surface and Volume Properties
Accessible surface: 601.957	Positive charged surface: 408.045	Negative charged surface: 193.912	Volume: 354.875
Hydrophobic surface: 531.471	Hydrophilic surface: 70.486

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.