MMsINC Database Search


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MMsINC code: MMs00183020

Type: Neutral
Formula: C₂₂H₁₈N₄O

SMILES:

O=C(Nc1ccccc1)Nc1n(nc(c1)-c1ccccc1)-c1ccccc1

InChI:

InChI=1/C22H18N4O/c27-22(23-18-12-6-2-7-13-18)24-21-16-20(17-10-4-1-5-11-17)25-26(21)19-14-8-3-9-15-19/h1-16H,(H2,23,24,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.336 kcal/mol

Physical Properties
Molecular Weight: 354.413 g/mol	logS: -6.1124	SlogP: 5.1833	Reactive groups: 0

Topological Properties
Globularity: 0.0248697	Sterimol/B1: 2.49407	Sterimol/B2: 2.79828	Sterimol/B3: 2.94347
Sterimol/B4: 12.443	Sterimol/L: 16.5685

Surface and Volume Properties
Accessible surface: 639.603	Positive charged surface: 336.706	Negative charged surface: 302.897	Volume: 345.625
Hydrophobic surface: 579.66	Hydrophilic surface: 59.943

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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: 1

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Ions/Tautomers related molecules: no related molecules available.