MMsINC Database Search


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

MMsINC code: MMs00628703

Type: Neutral
Formula: C₂₀H₂₀N₂O

SMILES:

O=C(NC(C)C)c1c2c(nc(-c3ccccc3)c1C)cccc2

InChI:

InChI=1/C20H20N2O/c1-13(2)21-20(23)18-14(3)19(15-9-5-4-6-10-15)22-17-12-8-7-11-16(17)18/h4-13H,1-3H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.789 kcal/mol

Physical Properties
Molecular Weight: 304.393 g/mol	logS: -5.32962	SlogP: 4.34842	Reactive groups: 0

Topological Properties
Globularity: 0.0582767	Sterimol/B1: 3.04321	Sterimol/B2: 3.12117	Sterimol/B3: 3.94506
Sterimol/B4: 8.88602	Sterimol/L: 15.1038

Surface and Volume Properties
Accessible surface: 558.109	Positive charged surface: 320.609	Negative charged surface: 231.03	Volume: 313.125
Hydrophobic surface: 468.39	Hydrophilic surface: 89.719

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.