MMsINC Database Search


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MMsINC code: MMs03367272

Type: Neutral
Formula: C₂₂H₂₂N₂

SMILES:

n1c-2c(CCc3c-2cccc3)c(N2CCCCC2)c2c1cccc2

InChI:

InChI=1/C22H22N2/c1-6-14-24(15-7-1)22-18-10-4-5-11-20(18)23-21-17-9-3-2-8-16(17)12-13-19(21)22/h2-5,8-11H,1,6-7,12-15H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=148.168 kcal/mol

Physical Properties
Molecular Weight: 314.432 g/mol	logS: -5.58251	SlogP: 4.99064	Reactive groups: 0

Topological Properties
Globularity: 0.0730876	Sterimol/B1: 3.61169	Sterimol/B2: 3.62477	Sterimol/B3: 3.83563
Sterimol/B4: 7.59037	Sterimol/L: 14.8622

Surface and Volume Properties
Accessible surface: 545.152	Positive charged surface: 364.941	Negative charged surface: 173.306	Volume: 322.625
Hydrophobic surface: 518.569	Hydrophilic surface: 26.583

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: 0	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.