MMsINC Database Search


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MMsINC code: MMs00861337

Type: Neutral
Formula: C₂₀H₂₂N₂

SMILES:

n1c2c(ccc(C)c2C)c(Nc2cccc(C)c2C)cc1C

InChI:

InChI=1/C20H22N2/c1-12-7-6-8-18(15(12)4)22-19-11-14(3)21-20-16(5)13(2)9-10-17(19)20/h6-11H,1-5H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.868 kcal/mol

Physical Properties
Molecular Weight: 290.41 g/mol	logS: -5.17591	SlogP: 5.5205	Reactive groups: 0

Topological Properties
Globularity: 0.0540826	Sterimol/B1: 3.31808	Sterimol/B2: 3.51708	Sterimol/B3: 3.91546
Sterimol/B4: 6.77661	Sterimol/L: 15.616

Surface and Volume Properties
Accessible surface: 558.42	Positive charged surface: 342.669	Negative charged surface: 210.64	Volume: 308.625
Hydrophobic surface: 544.265	Hydrophilic surface: 14.155

Pharmacophoric Properties
Hydrogen bond donors: 1	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.