MMsINC Database Search


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MMsINC code: MMs03653849

Type: Neutral
Formula: C₂₄H₁₈N₄O

SMILES:

O(Cc1ccccc1)c1ccc(cc1)-c1cc(nc(N)c1C#N)-c1cccnc1

InChI:

InChI=1/C24H18N4O/c25-14-22-21(13-23(28-24(22)26)19-7-4-12-27-15-19)18-8-10-20(11-9-18)29-16-17-5-2-1-3-6-17/h1-13,15H,16H2,(H2,26,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.206 kcal/mol

Physical Properties
Molecular Weight: 378.435 g/mol	logS: -5.89151	SlogP: 5.10988	Reactive groups: 0

Topological Properties
Globularity: 0.0228876	Sterimol/B1: 3.23042	Sterimol/B2: 3.31172	Sterimol/B3: 5.07339
Sterimol/B4: 6.94649	Sterimol/L: 20.8027

Surface and Volume Properties
Accessible surface: 674.584	Positive charged surface: 396.857	Negative charged surface: 268.624	Volume: 369.875
Hydrophobic surface: 512.552	Hydrophilic surface: 162.032

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.