MMsINC Database Search


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MMsINC code: MMs00648520

Type: Neutral
Formula: C₂₂H₁₇N₃O₂

SMILES:

O(C(=O)c1ccc(cc1)C)c1ccc(Nc2ncnc3c2cccc3)cc1

InChI:

InChI=1/C22H17N3O2/c1-15-6-8-16(9-7-15)22(26)27-18-12-10-17(11-13-18)25-21-19-4-2-3-5-20(19)23-14-24-21/h2-14H,1H3,(H,23,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.683 kcal/mol

Physical Properties
Molecular Weight: 355.397 g/mol	logS: -6.65398	SlogP: 4.90102	Reactive groups: 0

Topological Properties
Globularity: 0.0275463	Sterimol/B1: 3.41044	Sterimol/B2: 3.66633	Sterimol/B3: 4.1785
Sterimol/B4: 4.73113	Sterimol/L: 21.4082

Surface and Volume Properties
Accessible surface: 633.889	Positive charged surface: 367.904	Negative charged surface: 260.02	Volume: 342.375
Hydrophobic surface: 528.34	Hydrophilic surface: 105.549

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.