MMsINC Database Search


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MMsINC code: MMs02821959

Type: Neutral
Formula: C₁₇H₂₈N₂

SMILES:

NCCCCCCc1ccc(N2CCCCC2)cc1

InChI:

InChI=1/C17H28N2/c18-13-5-2-1-4-8-16-9-11-17(12-10-16)19-14-6-3-7-15-19/h9-12H,1-8,13-15,18H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.072 kcal/mol

Physical Properties
Molecular Weight: 260.425 g/mol	logS: -3.54026	SlogP: 3.73847	Reactive groups: 0

Topological Properties
Globularity: 0.0352704	Sterimol/B1: 2.37534	Sterimol/B2: 3.33708	Sterimol/B3: 3.70772
Sterimol/B4: 5.456	Sterimol/L: 19.8219

Surface and Volume Properties
Accessible surface: 577.858	Positive charged surface: 460.421	Negative charged surface: 117.437	Volume: 295.75
Hydrophobic surface: 498.708	Hydrophilic surface: 79.15

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

MMs02821960
PUBCHEM-ZINC01841888