MMsINC Database Search


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MMsINC code: MMs02323387

Type: Neutral
Formula: C₁₈H₂₈N₂

SMILES:

n1(CCCCCCn2c(ccc2C)C)c(ccc1C)C

InChI:

InChI=1/C18H28N2/c1-15-9-10-16(2)19(15)13-7-5-6-8-14-20-17(3)11-12-18(20)4/h9-12H,5-8,13-14H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=23.6954 kcal/mol

Physical Properties
Molecular Weight: 272.436 g/mol	logS: -1.91432	SlogP: 5.31668	Reactive groups: 0

Topological Properties
Globularity: 0.0357487	Sterimol/B1: 2.11397	Sterimol/B2: 2.88081	Sterimol/B3: 3.26015
Sterimol/B4: 7.18693	Sterimol/L: 16.9522

Surface and Volume Properties
Accessible surface: 589.144	Positive charged surface: 397.213	Negative charged surface: 191.931	Volume: 314.75
Hydrophobic surface: 570.664	Hydrophilic surface: 18.48

Pharmacophoric Properties
Hydrogen bond donors: 0	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.