MMsINC Database Search


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MMsINC code: MMs01908978

Type: Neutral
Formula: C₂₂H₁₈N₄O

SMILES:

O=C(N\N=C(/C)\c1ccc(cc1)-c1ccccc1)c1cc2[nH]cnc2cc1

InChI:

InChI=1/C22H18N4O/c1-15(16-7-9-18(10-8-16)17-5-3-2-4-6-17)25-26-22(27)19-11-12-20-21(13-19)24-14-23-20/h2-14H,1H3,(H,23,24)(H,26,27)/b25-15-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=132.71 kcal/mol

Physical Properties
Molecular Weight: 354.413 g/mol	logS: -6.69039	SlogP: 4.3839	Reactive groups: 0

Topological Properties
Globularity: 0.0316653	Sterimol/B1: 2.15029	Sterimol/B2: 2.79394	Sterimol/B3: 2.9664
Sterimol/B4: 10.5234	Sterimol/L: 16.9871

Surface and Volume Properties
Accessible surface: 623.539	Positive charged surface: 345.98	Negative charged surface: 266.936	Volume: 344.75
Hydrophobic surface: 508.874	Hydrophilic surface: 114.665

Pharmacophoric Properties
Hydrogen bond donors: 3	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.