MMsINC Database Search


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MMsINC code: MMs03083222

Type: Neutral
Formula: C₁₈H₂₄N₂

SMILES:

n1c2c(CCCC2)c(NCCCCC)c2c1cccc2

InChI:

InChI=1/C18H24N2/c1-2-3-8-13-19-18-14-9-4-6-11-16(14)20-17-12-7-5-10-15(17)18/h4,6,9,11H,2-3,5,7-8,10,12-13H2,1H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.8442 kcal/mol

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

Topological Properties
Globularity: 0.0663292	Sterimol/B1: 2.15727	Sterimol/B2: 3.99134	Sterimol/B3: 5.02942
Sterimol/B4: 7.27174	Sterimol/L: 15.0012

Surface and Volume Properties
Accessible surface: 550.675	Positive charged surface: 394.884	Negative charged surface: 151.224	Volume: 292
Hydrophobic surface: 491.453	Hydrophilic surface: 59.222

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.