MMsINC Database Search


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

MMsINC code: MMs02329551

Type: Neutral
Formula: C₂₀H₂₂N₂O₂

SMILES:

O=C(N)c1ccc(cc1)/C(=C(\CC)/c1ccc(cc1)C(=O)N)/CC

InChI:

InChI=1/C20H22N2O2/c1-3-17(13-5-9-15(10-6-13)19(21)23)18(4-2)14-7-11-16(12-8-14)20(22)24/h5-12H,3-4H2,1-2H3,(H2,21,23)(H2,22,24)/b18-17-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.1157 kcal/mol

Physical Properties
Molecular Weight: 322.408 g/mol	logS: -6.45454	SlogP: 3.6152	Reactive groups: 0

Topological Properties
Globularity: 0.210167	Sterimol/B1: 2.57809	Sterimol/B2: 3.8936	Sterimol/B3: 5.03619
Sterimol/B4: 7.77046	Sterimol/L: 12.0377

Surface and Volume Properties
Accessible surface: 569.869	Positive charged surface: 362.942	Negative charged surface: 206.928	Volume: 328.25
Hydrophobic surface: 319.001	Hydrophilic surface: 250.868

Pharmacophoric Properties
Hydrogen bond donors: 2	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.