MMsINC Database Search


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

MMsINC code: MMs00984168

Type: Neutral
Formula: C₂₃H₁₈N₄O₂

SMILES:

O=C1N(Cc2ccc(cc2)C)C(=O)N(c2ncccc12)Cc1ccc(cc1)C#N

InChI:

InChI=1/C23H18N4O2/c1-16-4-6-18(7-5-16)15-27-22(28)20-3-2-12-25-21(20)26(23(27)29)14-19-10-8-17(13-24)9-11-19/h2-12H,14-15H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.5812 kcal/mol

Physical Properties
Molecular Weight: 382.423 g/mol	logS: -5.13969	SlogP: 4.5771	Reactive groups: 0

Topological Properties
Globularity: 0.0924661	Sterimol/B1: 2.70099	Sterimol/B2: 4.27726	Sterimol/B3: 5.38497
Sterimol/B4: 7.67641	Sterimol/L: 18.3521

Surface and Volume Properties
Accessible surface: 643.29	Positive charged surface: 383.839	Negative charged surface: 259.451	Volume: 365.25
Hydrophobic surface: 497.968	Hydrophilic surface: 145.322

Pharmacophoric Properties
Hydrogen bond donors: 0	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.