MMsINC Database Search


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

MMsINC code: MMs01447301

Type: Ionized
Formula: C₂₀H₁₇N₂O₂-

SMILES:

O=C([O-])\C=C\c1cn(nc1-c1cc(C)c(cc1)C)-c1ccccc1

InChI:

InChI=1/C20H18N2O2/c1-14-8-9-16(12-15(14)2)20-17(10-11-19(23)24)13-22(21-20)18-6-4-3-5-7-18/h3-13H,1-2H3,(H,23,24)/p-1/b11-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.8318 kcal/mol

Physical Properties
Molecular Weight: 317.368 g/mol	logS: -5.61748	SlogP: 2.91924	Reactive groups: 0

Topological Properties
Globularity: 0.0362938	Sterimol/B1: 2.58506	Sterimol/B2: 3.82847	Sterimol/B3: 4.54826
Sterimol/B4: 9.22628	Sterimol/L: 15.8185

Surface and Volume Properties
Accessible surface: 596.158	Positive charged surface: 289.389	Negative charged surface: 306.769	Volume: 319.375
Hydrophobic surface: 456.715	Hydrophilic surface: 139.443

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 2	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:

Parent related molecule:

MMs01447300
ENAMINE-ZINC03445794