MMsINC Database Search


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

MMsINC code: MMs00784881

Type: Neutral
Formula: C₂₃H₁₇N₃O

SMILES:

O(C)c1cc2nc([nH]c2cc1)/C(=C/c1ccc(cc1)-c1ccccc1)/C#N

InChI:

InChI=1/C23H17N3O/c1-27-20-11-12-21-22(14-20)26-23(25-21)19(15-24)13-16-7-9-18(10-8-16)17-5-3-2-4-6-17/h2-14H,1H3,(H,25,26)/b19-13-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.382 kcal/mol

Physical Properties
Molecular Weight: 351.409 g/mol	logS: -6.7474	SlogP: 5.30268	Reactive groups: 0

Topological Properties
Globularity: 0.062833	Sterimol/B1: 2.48925	Sterimol/B2: 2.54241	Sterimol/B3: 3.85939
Sterimol/B4: 11.9432	Sterimol/L: 14.7527

Surface and Volume Properties
Accessible surface: 609.626	Positive charged surface: 349.415	Negative charged surface: 252.588	Volume: 347.375
Hydrophobic surface: 499.778	Hydrophilic surface: 109.848

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.