MMsINC Database Search


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

MMsINC code: MMs00893477

Type: Neutral
Formula: C₂₂H₂₂N₂O₂

SMILES:

O=C(C)c1cc(n(CC(=O)Nc2cc(ccc2)C)c1C)-c1ccccc1

InChI:

InChI=1/C22H22N2O2/c1-15-8-7-11-19(12-15)23-22(26)14-24-16(2)20(17(3)25)13-21(24)18-9-5-4-6-10-18/h4-13H,14H2,1-3H3,(H,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.877 kcal/mol

Physical Properties
Molecular Weight: 346.43 g/mol	logS: -5.2133	SlogP: 4.87964	Reactive groups: 0

Topological Properties
Globularity: 0.0898192	Sterimol/B1: 3.63227	Sterimol/B2: 4.11457	Sterimol/B3: 5.35082
Sterimol/B4: 6.86834	Sterimol/L: 16.8544

Surface and Volume Properties
Accessible surface: 623.242	Positive charged surface: 361.381	Negative charged surface: 261.861	Volume: 351.125
Hydrophobic surface: 554.731	Hydrophilic surface: 68.511

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.