MMsINC Database Search


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MMsINC code: MMs00776121

Type: Neutral
Formula: C₂₄H₁₉N₃O

SMILES:

O(Cc1cc(ccc1)C)c1ccc(cc1)\C=C(/C#N)\c1[nH]c2c(n1)cccc2

InChI:

InChI=1/C24H19N3O/c1-17-5-4-6-19(13-17)16-28-21-11-9-18(10-12-21)14-20(15-25)24-26-22-7-2-3-8-23(22)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)=104.599 kcal/mol

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

Topological Properties
Globularity: 0.0267273	Sterimol/B1: 2.37257	Sterimol/B2: 2.85144	Sterimol/B3: 5.07749
Sterimol/B4: 5.76688	Sterimol/L: 22.1793

Surface and Volume Properties
Accessible surface: 679.521	Positive charged surface: 376.193	Negative charged surface: 303.329	Volume: 365.5
Hydrophobic surface: 580.581	Hydrophilic surface: 98.94

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.