MMsINC Database Search


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MMsINC code: MMs02583888

Type: Neutral
Formula: C₂₄H₁₉N₃O

SMILES:

O(CCc1ccccc1)c1cc(ccc1)\C=C(\C#N)/c1[nH]c2c(n1)cccc2

InChI:

InChI=1/C24H19N3O/c25-17-20(24-26-22-11-4-5-12-23(22)27-24)15-19-9-6-10-21(16-19)28-14-13-18-7-2-1-3-8-18/h1-12,15-16H,13-14H2,(H,26,27)/b20-15-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.884 kcal/mol

Physical Properties
Molecular Weight: 365.436 g/mol	logS: -6.15039	SlogP: 5.24855	Reactive groups: 0

Topological Properties
Globularity: 0.0401658	Sterimol/B1: 3.66881	Sterimol/B2: 3.93493	Sterimol/B3: 4.57709
Sterimol/B4: 7.28449	Sterimol/L: 18.0399

Surface and Volume Properties
Accessible surface: 657.248	Positive charged surface: 377.089	Negative charged surface: 280.159	Volume: 365.375
Hydrophobic surface: 553.585	Hydrophilic surface: 103.663

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.