MMsINC Database Search


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MMsINC code: MMs02590476

Type: Neutral
Formula: C₂₄H₁₉N₃O

SMILES:

O(Cc1ccc(cc1)C)c1ccccc1\C=C(\C#N)/c1[nH]c2c(n1)cccc2

InChI:

InChI=1/C24H19N3O/c1-17-10-12-18(13-11-17)16-28-23-9-5-2-6-19(23)14-20(15-25)24-26-21-7-3-4-8-22(21)27-24/h2-14H,16H2,1H3,(H,26,27)/b20-14-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.463 kcal/mol

Physical Properties
Molecular Weight: 365.436 g/mol	logS: -6.56284	SlogP: 5.7809	Reactive groups: 0

Topological Properties
Globularity: 0.112283	Sterimol/B1: 3.55541	Sterimol/B2: 4.00037	Sterimol/B3: 5.75223
Sterimol/B4: 7.5284	Sterimol/L: 18.2206

Surface and Volume Properties
Accessible surface: 658.837	Positive charged surface: 381.202	Negative charged surface: 277.635	Volume: 365.875
Hydrophobic surface: 557.051	Hydrophilic surface: 101.786

Pharmacophoric Properties
Hydrogen bond donors: 2	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.