MMsINC Database Search


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MMsINC code: MMs02720752

Type: Neutral
Formula: C₂₃H₁₇N₃O

SMILES:

O\1c2c(C=C(/C/1=N\c1ccccc1C)c1[nH]c3c(n1)cccc3)cccc2

InChI:

InChI=1/C23H17N3O/c1-15-8-2-4-10-18(15)26-23-17(14-16-9-3-7-13-21(16)27-23)22-24-19-11-5-6-12-20(19)25-22/h2-14H,1H3,(H,24,25)/b26-23+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=123.073 kcal/mol

Physical Properties
Molecular Weight: 351.409 g/mol	logS: -6.87911	SlogP: 5.53452	Reactive groups: 0

Topological Properties
Globularity: 0.118898	Sterimol/B1: 2.16734	Sterimol/B2: 3.40909	Sterimol/B3: 5.31401
Sterimol/B4: 7.9381	Sterimol/L: 15.7608

Surface and Volume Properties
Accessible surface: 560.322	Positive charged surface: 332.885	Negative charged surface: 227.437	Volume: 341.125
Hydrophobic surface: 509.4	Hydrophilic surface: 50.922

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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: 0

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Ions/Tautomers related molecules: no related molecules available.