MMsINC Database Search


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

MMsINC code: MMs00323850

Type: Neutral
Formula: C₂₄H₁₇N₃O₂

SMILES:

O(C(=O)c1ccccc1)c1ccccc1\C=C(\C#N)/c1[nH]c2c(n1)cc(cc2)C

InChI:

InChI=1/C24H17N3O2/c1-16-11-12-20-21(13-16)27-23(26-20)19(15-25)14-18-9-5-6-10-22(18)29-24(28)17-7-3-2-4-8-17/h2-14H,1H3,(H,26,27)/b19-14+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.328 kcal/mol

Physical Properties
Molecular Weight: 379.419 g/mol	logS: -6.85862	SlogP: 5.1547	Reactive groups: 0

Topological Properties
Globularity: 0.0826737	Sterimol/B1: 2.49984	Sterimol/B2: 5.03054	Sterimol/B3: 5.99637
Sterimol/B4: 8.14975	Sterimol/L: 16.0802

Surface and Volume Properties
Accessible surface: 668.053	Positive charged surface: 359.153	Negative charged surface: 308.9	Volume: 367.125
Hydrophobic surface: 559.474	Hydrophilic surface: 108.579

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: 1	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.