MMsINC Database Search


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MMsINC code: MMs02590479

Type: Neutral
Formula: C₂₄H₁₉N₃O

SMILES:

O(Cc1ccccc1C)c1cc(ccc1)\C=C(/C#N)\c1[nH]c2c(n1)cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.355 kcal/mol

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

Topological Properties
Globularity: 0.0123642	Sterimol/B1: 2.97647	Sterimol/B2: 3.53002	Sterimol/B3: 5.22007
Sterimol/B4: 6.30616	Sterimol/L: 20.3559

Surface and Volume Properties
Accessible surface: 665.981	Positive charged surface: 360.742	Negative charged surface: 305.239	Volume: 364.375
Hydrophobic surface: 575.068	Hydrophilic surface: 90.913

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.