MMsINC Database Search


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MMsINC code: MMs03772790

Type: Neutral
Formula: C₂₅H₁₉N₃O

SMILES:

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

InChI:

InChI=1/C25H19N3O/c1-17-7-9-18(10-8-17)22-15-24(28-25(27)23(22)16-26)19-11-13-21(14-12-19)29-20-5-3-2-4-6-20/h2-15H,1H3,(H2,27,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.589 kcal/mol

Physical Properties
Molecular Weight: 377.447 g/mol	logS: -7.588	SlogP: 5.9702	Reactive groups: 0

Topological Properties
Globularity: 0.0388966	Sterimol/B1: 2.46478	Sterimol/B2: 3.05355	Sterimol/B3: 4.11143
Sterimol/B4: 9.66743	Sterimol/L: 18.9934

Surface and Volume Properties
Accessible surface: 670.942	Positive charged surface: 372.198	Negative charged surface: 290.071	Volume: 376.625
Hydrophobic surface: 535.487	Hydrophilic surface: 135.455

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.