MMsINC Database Search


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MMsINC code: MMs00861528

Type: Neutral
Formula: C₂₂H₂₄N₂

SMILES:

[nH]1c2c(cccc2)c(C(C(C)C)c2c3c([nH]c2C)cccc3)c1C

InChI:

InChI=1/C22H24N2/c1-13(2)20(21-14(3)23-18-11-7-5-9-16(18)21)22-15(4)24-19-12-8-6-10-17(19)22/h5-13,20,23-24H,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.49 kcal/mol

Physical Properties
Molecular Weight: 316.448 g/mol	logS: -5.94005	SlogP: 6.05394	Reactive groups: 0

Topological Properties
Globularity: 0.234205	Sterimol/B1: 2.50089	Sterimol/B2: 3.27041	Sterimol/B3: 5.80777
Sterimol/B4: 7.99608	Sterimol/L: 15.3124

Surface and Volume Properties
Accessible surface: 541.977	Positive charged surface: 340.048	Negative charged surface: 200.558	Volume: 331.625
Hydrophobic surface: 458.585	Hydrophilic surface: 83.392

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 0	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.