MMsINC Database Search


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MMsINC code: MMs01722675

Type: Neutral
Formula: C₂₂H₁₈N₄O

SMILES:

Oc1ccccc1\C(=N/Nc1ccccc1)\c1cn(nc1)-c1ccccc1

InChI:

InChI=1/C22H18N4O/c27-21-14-8-7-13-20(21)22(25-24-18-9-3-1-4-10-18)17-15-23-26(16-17)19-11-5-2-6-12-19/h1-16,24,27H/b25-22-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.167 kcal/mol

Physical Properties
Molecular Weight: 354.413 g/mol	logS: -4.86557	SlogP: 4.4424	Reactive groups: 0

Topological Properties
Globularity: 0.0449697	Sterimol/B1: 2.47973	Sterimol/B2: 3.80222	Sterimol/B3: 3.9352
Sterimol/B4: 10.9442	Sterimol/L: 16.6226

Surface and Volume Properties
Accessible surface: 637.119	Positive charged surface: 340.26	Negative charged surface: 296.86	Volume: 349.375
Hydrophobic surface: 561.57	Hydrophilic surface: 75.549

Pharmacophoric Properties
Hydrogen bond donors: 2	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.