MMsINC Database Search


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MMsINC code: MMs00383165

Type: Neutral
Formula: C₂₃H₂₂N₂

SMILES:

n1(c(C)c(cc1C)\C=C(/C#N)\c1ccccc1)-c1cc(cc(c1)C)C

InChI:

InChI=1/C23H22N2/c1-16-10-17(2)12-23(11-16)25-18(3)13-21(19(25)4)14-22(15-24)20-8-6-5-7-9-20/h5-14H,1-4H3/b22-14+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.022 kcal/mol

Physical Properties
Molecular Weight: 326.443 g/mol	logS: -5.75483	SlogP: 5.77516	Reactive groups: 0

Topological Properties
Globularity: 0.0690456	Sterimol/B1: 2.36377	Sterimol/B2: 3.07591	Sterimol/B3: 5.32362
Sterimol/B4: 7.61348	Sterimol/L: 17.7742

Surface and Volume Properties
Accessible surface: 629.899	Positive charged surface: 359.091	Negative charged surface: 270.808	Volume: 352.5
Hydrophobic surface: 567.955	Hydrophilic surface: 61.944

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.