MMsINC Database Search


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MMsINC code: MMs03174721

Type: Neutral
Formula: C₂₃H₁₇N₃O₃

SMILES:

o1c(ccc1\C=C(\C#N)/c1[nH]c2cc(ccc2n1)C)-c1ccccc1C(OC)=O

InChI:

InChI=1/C23H17N3O3/c1-14-7-9-19-20(11-14)26-22(25-19)15(13-24)12-16-8-10-21(29-16)17-5-3-4-6-18(17)23(27)28-2/h3-12H,1-2H3,(H,25,26)/b15-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.7567 kcal/mol

Physical Properties
Molecular Weight: 383.407 g/mol	logS: -7.27304	SlogP: 4.9821	Reactive groups: 0

Topological Properties
Globularity: 0.0455279	Sterimol/B1: 2.88442	Sterimol/B2: 4.84201	Sterimol/B3: 4.86253
Sterimol/B4: 6.30716	Sterimol/L: 19.4635

Surface and Volume Properties
Accessible surface: 654.492	Positive charged surface: 397.946	Negative charged surface: 256.546	Volume: 365.75
Hydrophobic surface: 564.519	Hydrophilic surface: 89.973

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

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Ions/Tautomers related molecules: no related molecules available.