MMsINC Database Search


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MMsINC code: MMs03901840

Type: Neutral
Formula: C₂₂H₁₈N₄O

SMILES:

O=C(Nc1ncccc1)c1ccc(-n2nc(cc2-c2ccccc2)C)cc1

InChI:

InChI=1/C22H18N4O/c1-16-15-20(17-7-3-2-4-8-17)26(25-16)19-12-10-18(11-13-19)22(27)24-21-9-5-6-14-23-21/h2-15H,1H3,(H,23,24,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.085 kcal/mol

Physical Properties
Molecular Weight: 354.413 g/mol	logS: -5.27047	SlogP: 4.49502	Reactive groups: 0

Topological Properties
Globularity: 0.0276838	Sterimol/B1: 2.24417	Sterimol/B2: 2.84969	Sterimol/B3: 3.33874
Sterimol/B4: 9.9745	Sterimol/L: 18.1543

Surface and Volume Properties
Accessible surface: 628.267	Positive charged surface: 367.037	Negative charged surface: 261.23	Volume: 346
Hydrophobic surface: 555.03	Hydrophilic surface: 73.237

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.