MMsINC Database Search


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MMsINC code: MMs02427861

Type: Neutral
Formula: C₂₂H₂₀N₂

SMILES:

n1c2c(cccc2)c(Nc2ccc(cc2)CCC)c2c1cccc2

InChI:

InChI=1/C22H20N2/c1-2-7-16-12-14-17(15-13-16)23-22-18-8-3-5-10-20(18)24-21-11-6-4-9-19(21)22/h3-6,8-15H,2,7H2,1H3,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.8223 kcal/mol

Physical Properties
Molecular Weight: 312.416 g/mol	logS: -6.94478	SlogP: 6.08407	Reactive groups: 0

Topological Properties
Globularity: 0.108343	Sterimol/B1: 2.49922	Sterimol/B2: 5.55645	Sterimol/B3: 5.8606
Sterimol/B4: 6.37055	Sterimol/L: 15.2431

Surface and Volume Properties
Accessible surface: 580.639	Positive charged surface: 353.742	Negative charged surface: 221.72	Volume: 326.375
Hydrophobic surface: 517.073	Hydrophilic surface: 63.566

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.