MMsINC Database Search


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MMsINC code: MMs03452505

Type: Neutral
Formula: C₁₈H₂₂N₂

SMILES:

n1c2c(CCCC2)c(N2CCCCC2)c2c1cccc2

InChI:

InChI=1/C18H22N2/c1-6-12-20(13-7-1)18-14-8-2-4-10-16(14)19-17-11-5-3-9-15(17)18/h2,4,8,10H,1,3,5-7,9,11-13H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=125.63 kcal/mol

Physical Properties
Molecular Weight: 266.388 g/mol	logS: -3.74379	SlogP: 4.10384	Reactive groups: 0

Topological Properties
Globularity: 0.125045	Sterimol/B1: 3.40712	Sterimol/B2: 3.58154	Sterimol/B3: 3.6668
Sterimol/B4: 8.13072	Sterimol/L: 12.4881

Surface and Volume Properties
Accessible surface: 495.496	Positive charged surface: 362.876	Negative charged surface: 129.582	Volume: 277.125
Hydrophobic surface: 467.697	Hydrophilic surface: 27.799

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: 1

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Ions/Tautomers related molecules: no related molecules available.