MMsINC Database Search


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

MMsINC code: MMs01338540

Type: Neutral
Formula: C₂₃H₂₂N₄O₂

SMILES:

Oc1cc(N(CC)CC)ccc1\C=C(/C(=O)Nc1c2c(nccc2)ccc1)\C#N

InChI:

InChI=1/C23H22N4O2/c1-3-27(4-2)18-11-10-16(22(28)14-18)13-17(15-24)23(29)26-21-9-5-8-20-19(21)7-6-12-25-20/h5-14,28H,3-4H2,1-2H3,(H,26,29)/b17-13-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=140.964 kcal/mol

Physical Properties
Molecular Weight: 386.455 g/mol	logS: -5.05607	SlogP: 4.33228	Reactive groups: 0

Topological Properties
Globularity: 0.0697158	Sterimol/B1: 2.3879	Sterimol/B2: 3.23013	Sterimol/B3: 4.14829
Sterimol/B4: 9.90615	Sterimol/L: 17.758

Surface and Volume Properties
Accessible surface: 658.815	Positive charged surface: 418.347	Negative charged surface: 235.266	Volume: 377.75
Hydrophobic surface: 448.889	Hydrophilic surface: 209.926

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.