MMsINC Database Search


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MMsINC code: MMs03744718

Type: Neutral
Formula: C₂₅H₁₉N₃O₂

SMILES:

O(c1ccc(cc1)-c1nc(N)c(C#N)c(c1)-c1ccccc1OC)c1ccccc1

InChI:

InChI=1/C25H19N3O2/c1-29-24-10-6-5-9-20(24)21-15-23(28-25(27)22(21)16-26)17-11-13-19(14-12-17)30-18-7-3-2-4-8-18/h2-15H,1H3,(H2,27,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=121.911 kcal/mol

Physical Properties
Molecular Weight: 393.446 g/mol	logS: -7.16446	SlogP: 5.67038	Reactive groups: 0

Topological Properties
Globularity: 0.0959848	Sterimol/B1: 2.44914	Sterimol/B2: 3.6201	Sterimol/B3: 7.34203
Sterimol/B4: 7.36943	Sterimol/L: 17.838

Surface and Volume Properties
Accessible surface: 689.405	Positive charged surface: 403.895	Negative charged surface: 277.762	Volume: 382.75
Hydrophobic surface: 555.276	Hydrophilic surface: 134.129

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.