MMsINC Database Search


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

MMsINC code: MMs00093977

Type: Neutral
Formula: C₂₀H₂₀N₂O₃

SMILES:

OC=1c2c(N(CC)C(=O)C=1C(=O)Nc1c(cccc1C)C)cccc2

InChI:

InChI=1/C20H20N2O3/c1-4-22-15-11-6-5-10-14(15)18(23)16(20(22)25)19(24)21-17-12(2)8-7-9-13(17)3/h5-11,23H,4H2,1-3H3,(H,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.843 kcal/mol

Physical Properties
Molecular Weight: 336.391 g/mol	logS: -4.43745	SlogP: 3.57774	Reactive groups: 0

Topological Properties
Globularity: 0.0345508	Sterimol/B1: 2.30775	Sterimol/B2: 2.82433	Sterimol/B3: 3.65633
Sterimol/B4: 8.02997	Sterimol/L: 16.197

Surface and Volume Properties
Accessible surface: 566.537	Positive charged surface: 339.095	Negative charged surface: 227.442	Volume: 323.75
Hydrophobic surface: 470.198	Hydrophilic surface: 96.339

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.