MMsINC Database Search


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MMsINC code: MMs02610704

Type: Neutral
Formula: C₂₂H₁₈N₄O

SMILES:

O(c1ccc(Nc2nc(nc(c2)-c2ccncc2)C)cc1)c1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.8361 kcal/mol

Physical Properties
Molecular Weight: 354.413 g/mol	logS: -5.13136	SlogP: 5.38292	Reactive groups: 0

Topological Properties
Globularity: 0.0585102	Sterimol/B1: 2.39164	Sterimol/B2: 3.06799	Sterimol/B3: 4.88709
Sterimol/B4: 9.03772	Sterimol/L: 16.8873

Surface and Volume Properties
Accessible surface: 636.639	Positive charged surface: 402.802	Negative charged surface: 228.527	Volume: 346.75
Hydrophobic surface: 554.74	Hydrophilic surface: 81.899

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.