MMsINC Database Search


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MMsINC code: MMs00814648

Type: Neutral
Formula: C₂₃H₁₇N₃O₂

SMILES:

o1c(ccc1\C=C(/C#N)\c1[nH]c2cc(ccc2n1)C)-c1ccc(cc1)C(=O)C

InChI:

InChI=1/C23H17N3O2/c1-14-3-9-20-21(11-14)26-23(25-20)18(13-24)12-19-8-10-22(28-19)17-6-4-16(5-7-17)15(2)27/h3-12H,1-2H3,(H,25,26)/b18-12-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.0555 kcal/mol

Physical Properties
Molecular Weight: 367.408 g/mol	logS: -7.20358	SlogP: 5.3981	Reactive groups: 0

Topological Properties
Globularity: 0.076942	Sterimol/B1: 1.969	Sterimol/B2: 2.74948	Sterimol/B3: 4.0332
Sterimol/B4: 11.196	Sterimol/L: 16.3136

Surface and Volume Properties
Accessible surface: 622.407	Positive charged surface: 344.446	Negative charged surface: 277.961	Volume: 357.125
Hydrophobic surface: 481.415	Hydrophilic surface: 140.992

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

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Ions/Tautomers related molecules: no related molecules available.