MMsINC Database Search


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MMsINC code: MMs03026567

Type: Neutral
Formula: C₁₈H₂₄N₂

SMILES:

n1c2c(CCCCC2)c(NCCCC)c2c1cccc2

InChI:

InChI=1/C18H24N2/c1-2-3-13-19-18-14-9-5-4-6-11-16(14)20-17-12-8-7-10-15(17)18/h7-8,10,12H,2-6,9,11,13H2,1H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.547 kcal/mol

Physical Properties
Molecular Weight: 268.404 g/mol	logS: -4.41811	SlogP: 4.71564	Reactive groups: 0

Topological Properties
Globularity: 0.0853957	Sterimol/B1: 2.91571	Sterimol/B2: 3.55804	Sterimol/B3: 3.61849
Sterimol/B4: 8.76857	Sterimol/L: 13.6045

Surface and Volume Properties
Accessible surface: 531.61	Positive charged surface: 375.579	Negative charged surface: 151.183	Volume: 289.75
Hydrophobic surface: 476.598	Hydrophilic surface: 55.012

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.