MMsINC Database Search


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MMsINC code: MMs00262690

Type: Neutral
Formula: C₂₃H₂₂N₂

SMILES:

n1cc(ccc1-c1ccc(cc1)-c1ccc(cc1)C#N)CCCCC

InChI:

InChI=1/C23H22N2/c1-2-3-4-5-19-8-15-23(25-17-19)22-13-11-21(12-14-22)20-9-6-18(16-24)7-10-20/h6-15,17H,2-5H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.4246 kcal/mol

Physical Properties
Molecular Weight: 326.443 g/mol	logS: -7.52058	SlogP: 6.01995	Reactive groups: 0

Topological Properties
Globularity: 0.0216452	Sterimol/B1: 2.45074	Sterimol/B2: 3.53959	Sterimol/B3: 3.93241
Sterimol/B4: 4.3851	Sterimol/L: 23.5282

Surface and Volume Properties
Accessible surface: 651.498	Positive charged surface: 376.08	Negative charged surface: 259.205	Volume: 348.125
Hydrophobic surface: 534.893	Hydrophilic surface: 116.605

Pharmacophoric Properties
Hydrogen bond donors: 0	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.