MMsINC Database Search


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MMsINC code: MMs02764524

Type: Neutral
Formula: C₂₂H₁₈N₄O

SMILES:

O=C(Nc1nc(ccc1)C)c1cc(nc2c1cccc2C)-c1cccnc1

InChI:

InChI=1/C22H18N4O/c1-14-6-3-9-17-18(22(27)26-20-10-4-7-15(2)24-20)12-19(25-21(14)17)16-8-5-11-23-13-16/h3-13H,1-2H3,(H,24,26,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.028 kcal/mol

Physical Properties
Molecular Weight: 354.413 g/mol	logS: -4.60743	SlogP: 4.56094	Reactive groups: 0

Topological Properties
Globularity: 0.00497097	Sterimol/B1: 2.10354	Sterimol/B2: 2.49657	Sterimol/B3: 3.52138
Sterimol/B4: 9.53175	Sterimol/L: 16.4802

Surface and Volume Properties
Accessible surface: 617.655	Positive charged surface: 377.279	Negative charged surface: 229.473	Volume: 344.25
Hydrophobic surface: 543.516	Hydrophilic surface: 74.139

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

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Ions/Tautomers related molecules: no related molecules available.