MMsINC Database Search


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

MMsINC code: MMs02233729

Type: Neutral
Formula: C₂₂H₂₄N₂O₂

SMILES:

O(Cc1cc(n(C)c1-c1ccccc1)-c1ccccc1)C(=O)NC(C)C

InChI:

InChI=1/C22H24N2O2/c1-16(2)23-22(25)26-15-19-14-20(17-10-6-4-7-11-17)24(3)21(19)18-12-8-5-9-13-18/h4-14,16H,15H2,1-3H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.7099 kcal/mol

Physical Properties
Molecular Weight: 348.446 g/mol	logS: -5.38984	SlogP: 5.6193	Reactive groups: 0

Topological Properties
Globularity: 0.0433874	Sterimol/B1: 2.50406	Sterimol/B2: 4.13403	Sterimol/B3: 5.28578
Sterimol/B4: 9.66571	Sterimol/L: 16.513

Surface and Volume Properties
Accessible surface: 656.251	Positive charged surface: 403.835	Negative charged surface: 252.416	Volume: 358.375
Hydrophobic surface: 547.438	Hydrophilic surface: 108.813

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.