MMsINC Database Search


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

MMsINC code: MMs01739276

Type: Neutral
Formula: C₂₁H₂₂N₂O

SMILES:

O=C(NC(C)(C)C)c1cc(nc2c1cc(cc2)C)-c1ccccc1

InChI:

InChI=1/C21H22N2O/c1-14-10-11-18-16(12-14)17(20(24)23-21(2,3)4)13-19(22-18)15-8-6-5-7-9-15/h5-13H,1-4H3,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.2169 kcal/mol

Physical Properties
Molecular Weight: 318.42 g/mol	logS: -5.97028	SlogP: 4.73852	Reactive groups: 0

Topological Properties
Globularity: 0.0435542	Sterimol/B1: 2.42716	Sterimol/B2: 3.61295	Sterimol/B3: 3.61539
Sterimol/B4: 10.6074	Sterimol/L: 14.5263

Surface and Volume Properties
Accessible surface: 602.481	Positive charged surface: 350.706	Negative charged surface: 240.872	Volume: 331.75
Hydrophobic surface: 514.951	Hydrophilic surface: 87.53

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: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.