MMsINC Database Search


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MMsINC code: MMs02202743

Type: Neutral
Formula: C₂₆H₁₇N₃O

SMILES:

O\1c2c(C=C(/C/1=N/c1ccccc1)c1[nH]c3c(n1)cccc3)c1c(cc2)cccc1

InChI:

InChI=1/C26H17N3O/c1-2-9-18(10-3-1)27-26-21(25-28-22-12-6-7-13-23(22)29-25)16-20-19-11-5-4-8-17(19)14-15-24(20)30-26/h1-16H,(H,28,29)/b27-26-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.194 kcal/mol

Physical Properties
Molecular Weight: 387.442 g/mol	logS: -8.59652	SlogP: 6.3793	Reactive groups: 0

Topological Properties
Globularity: 0.0398725	Sterimol/B1: 2.53281	Sterimol/B2: 3.49319	Sterimol/B3: 3.59891
Sterimol/B4: 12.2424	Sterimol/L: 16.8351

Surface and Volume Properties
Accessible surface: 661.754	Positive charged surface: 352.022	Negative charged surface: 297.647	Volume: 376.75
Hydrophobic surface: 624.445	Hydrophilic surface: 37.309

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.