MMsINC Database Search


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

MMsINC code: MMs03343460

Type: Neutral
Formula: C₂₀H₂₀N₂O₂

SMILES:

O(CC(NC(=O)c1cc(nc2c1cccc2)-c1ccccc1)C)C

InChI:

InChI=1/C20H20N2O2/c1-14(13-24-2)21-20(23)17-12-19(15-8-4-3-5-9-15)22-18-11-7-6-10-16(17)18/h3-12,14H,13H2,1-2H3,(H,21,23)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.7694 kcal/mol

Physical Properties
Molecular Weight: 320.392 g/mol	logS: -4.98458	SlogP: 3.6665	Reactive groups: 0

Topological Properties
Globularity: 0.0378366	Sterimol/B1: 2.02643	Sterimol/B2: 4.60343	Sterimol/B3: 5.77543
Sterimol/B4: 8.31975	Sterimol/L: 14.2262

Surface and Volume Properties
Accessible surface: 613.609	Positive charged surface: 381.108	Negative charged surface: 219.526	Volume: 323.375
Hydrophobic surface: 544.709	Hydrophilic surface: 68.9

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.