MMsINC Database Search


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

MMsINC code: MMs01788065

Type: Neutral
Formula: C₂₁H₁₉N₃O

SMILES:

O=C(NC(C)c1ccccc1)c1nc(c2[nH]c3c(c2c1)cccc3)C

InChI:

InChI=1/C21H19N3O/c1-13(15-8-4-3-5-9-15)23-21(25)19-12-17-16-10-6-7-11-18(16)24-20(17)14(2)22-19/h3-13,24H,1-2H3,(H,23,25)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.9694 kcal/mol

Physical Properties
Molecular Weight: 329.403 g/mol	logS: -4.97087	SlogP: 4.61102	Reactive groups: 0

Topological Properties
Globularity: 0.0362103	Sterimol/B1: 1.97151	Sterimol/B2: 3.4904	Sterimol/B3: 3.88818
Sterimol/B4: 7.40217	Sterimol/L: 18.3657

Surface and Volume Properties
Accessible surface: 609.354	Positive charged surface: 336.494	Negative charged surface: 260.892	Volume: 328.875
Hydrophobic surface: 527.616	Hydrophilic surface: 81.738

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.