MMsINC Database Search


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MMsINC code: MMs02613508

Type: Neutral
Formula: C₂₂H₁₈N₄O

SMILES:

O(c1ccc(Nc2nc(nc(c2)-c2ncccc2)C)cc1)c1ccccc1

InChI:

InChI=1/C22H18N4O/c1-16-24-21(20-9-5-6-14-23-20)15-22(25-16)26-17-10-12-19(13-11-17)27-18-7-3-2-4-8-18/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)=98.409 kcal/mol

Physical Properties
Molecular Weight: 354.413 g/mol	logS: -5.10016	SlogP: 5.38292	Reactive groups: 0

Topological Properties
Globularity: 0.0572773	Sterimol/B1: 2.37819	Sterimol/B2: 3.07207	Sterimol/B3: 4.88666
Sterimol/B4: 9.75323	Sterimol/L: 16.8174

Surface and Volume Properties
Accessible surface: 644.853	Positive charged surface: 401.456	Negative charged surface: 243.397	Volume: 348.5
Hydrophobic surface: 567.518	Hydrophilic surface: 77.335

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.