MMsINC Database Search


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MMsINC code: MMs01685563

Type: Neutral
Formula: C₂₂H₁₈N₄O

SMILES:

O=C(Nc1ncc(cc1)C)c1n(nc(c1)-c1ccccc1)-c1ccccc1

InChI:

InChI=1/C22H18N4O/c1-16-12-13-21(23-15-16)24-22(27)20-14-19(17-8-4-2-5-9-17)25-26(20)18-10-6-3-7-11-18/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)=98.0627 kcal/mol

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

Topological Properties
Globularity: 0.0196593	Sterimol/B1: 2.77885	Sterimol/B2: 3.28351	Sterimol/B3: 3.96465
Sterimol/B4: 9.30636	Sterimol/L: 17.9729

Surface and Volume Properties
Accessible surface: 635.869	Positive charged surface: 360.941	Negative charged surface: 274.928	Volume: 348.875
Hydrophobic surface: 559.581	Hydrophilic surface: 76.288

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.