MMsINC Database Search


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

MMsINC code: MMs00161839

Type: Neutral
Formula: C₂₂H₂₀N₂O₂

SMILES:

O=C(N1CCN(CC1)C(=O)c1ccccc1)c1c2c(ccc1)cccc2

InChI:

InChI=1/C22H20N2O2/c25-21(18-8-2-1-3-9-18)23-13-15-24(16-14-23)22(26)20-12-6-10-17-7-4-5-11-19(17)20/h1-12H,13-16H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=134.442 kcal/mol

Physical Properties
Molecular Weight: 344.414 g/mol	logS: -5.28622	SlogP: 3.438	Reactive groups: 0

Topological Properties
Globularity: 0.116211	Sterimol/B1: 2.42571	Sterimol/B2: 3.29608	Sterimol/B3: 4.65245
Sterimol/B4: 7.29336	Sterimol/L: 16.1878

Surface and Volume Properties
Accessible surface: 594.725	Positive charged surface: 347.818	Negative charged surface: 236.92	Volume: 336.875
Hydrophobic surface: 535.573	Hydrophilic surface: 59.152

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.