MMsINC Database Search


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MMsINC code: MMs00372122

Type: Neutral
Formula: C₂₃H₁₇N₃O₃

SMILES:

o1c(ccc1\C=C(/C#N)\c1[nH]c2c(n1)cccc2)-c1ccc(cc1)C(OCC)=O

InChI:

InChI=1/C23H17N3O3/c1-2-28-23(27)16-9-7-15(8-10-16)21-12-11-18(29-21)13-17(14-24)22-25-19-5-3-4-6-20(19)26-22/h3-13H,2H2,1H3,(H,25,26)/b17-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.2846 kcal/mol

Physical Properties
Molecular Weight: 383.407 g/mol	logS: -7.12633	SlogP: 5.06378	Reactive groups: 0

Topological Properties
Globularity: 0.00188608	Sterimol/B1: 2.37573	Sterimol/B2: 2.37603	Sterimol/B3: 4.33375
Sterimol/B4: 5.66089	Sterimol/L: 23.5431

Surface and Volume Properties
Accessible surface: 682.464	Positive charged surface: 390.88	Negative charged surface: 291.583	Volume: 365.5
Hydrophobic surface: 536.547	Hydrophilic surface: 145.917

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.