MMsINC Database Search


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MMsINC code: MMs02749741

Type: Neutral
Formula: C₂₃H₁₇N₃O₂

SMILES:

O\1c2c(C=C(/C/1=N\c1cc(OC)ccc1)c1[nH]c3c(n1)cccc3)cccc2

InChI:

InChI=1/C23H17N3O2/c1-27-17-9-6-8-16(14-17)24-23-18(13-15-7-2-5-12-21(15)28-23)22-25-19-10-3-4-11-20(19)26-22/h2-14H,1H3,(H,25,26)/b24-23+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=127.283 kcal/mol

Physical Properties
Molecular Weight: 367.408 g/mol	logS: -6.76902	SlogP: 5.2347	Reactive groups: 0

Topological Properties
Globularity: 0.096957	Sterimol/B1: 2.36505	Sterimol/B2: 4.26455	Sterimol/B3: 4.59111
Sterimol/B4: 6.35055	Sterimol/L: 16.245

Surface and Volume Properties
Accessible surface: 571.176	Positive charged surface: 360.48	Negative charged surface: 210.695	Volume: 349
Hydrophobic surface: 504.042	Hydrophilic surface: 67.134

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: 0

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Ions/Tautomers related molecules: no related molecules available.