MMsINC Database Search


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MMsINC code: MMs01693909

Type: Neutral
Formula: C₂₂H₁₆N₄O

SMILES:

O=C(Nc1cc(ccc1)\C=C\c1ncccc1)c1nc2c(nc1)cccc2

InChI:

InChI=1/C22H16N4O/c27-22(21-15-24-19-9-1-2-10-20(19)26-21)25-18-8-5-6-16(14-18)11-12-17-7-3-4-13-23-17/h1-15H,(H,25,27)/b12-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=121.502 kcal/mol

Physical Properties
Molecular Weight: 352.397 g/mol	logS: -3.94905	SlogP: 4.4475	Reactive groups: 0

Topological Properties
Globularity: 0.0127526	Sterimol/B1: 2.63465	Sterimol/B2: 3.60259	Sterimol/B3: 4.05954
Sterimol/B4: 7.04535	Sterimol/L: 20.9893

Surface and Volume Properties
Accessible surface: 634.255	Positive charged surface: 376.917	Negative charged surface: 257.338	Volume: 341.625
Hydrophobic surface: 535.726	Hydrophilic surface: 98.529

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.