MMsINC Database Search


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

MMsINC code: MMs01945281

Type: Neutral
Formula: C₂₀H₂₂N₂O₂

SMILES:

O(C)c1cc2c(n(C)c(C)c2C(=O)NCCc2ccccc2)cc1

InChI:

InChI=1/C20H22N2O2/c1-14-19(17-13-16(24-3)9-10-18(17)22(14)2)20(23)21-12-11-15-7-5-4-6-8-15/h4-10,13H,11-12H2,1-3H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.1199 kcal/mol

Physical Properties
Molecular Weight: 322.408 g/mol	logS: -3.90806	SlogP: 3.82699	Reactive groups: 0

Topological Properties
Globularity: 0.0262933	Sterimol/B1: 2.2774	Sterimol/B2: 3.37144	Sterimol/B3: 3.47516
Sterimol/B4: 10.0684	Sterimol/L: 17.0177

Surface and Volume Properties
Accessible surface: 622.242	Positive charged surface: 409.965	Negative charged surface: 207.311	Volume: 329.625
Hydrophobic surface: 567.975	Hydrophilic surface: 54.267

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.