MMsINC Database Search


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MMsINC code: MMs03411993

Type: Neutral
Formula: C₁₂H₂₄N₂

SMILES:

NC1CCCCC1C1CCCCC1N

InChI:

InChI=1/C12H24N2/c13-11-7-3-1-5-9(11)10-6-2-4-8-12(10)14/h9-12H,1-8,13-14H2/t9-,10-,11-,12+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.9021 kcal/mol

Physical Properties
Molecular Weight: 196.338 g/mol	logS: -1.66466	SlogP: 2.0214	Reactive groups: 0

Topological Properties
Globularity: 0.137752	Sterimol/B1: 2.44467	Sterimol/B2: 2.97065	Sterimol/B3: 3.61948
Sterimol/B4: 5.71098	Sterimol/L: 12.2264

Surface and Volume Properties
Accessible surface: 404.91	Positive charged surface: 343.227	Negative charged surface: 61.6826	Volume: 220
Hydrophobic surface: 328.665	Hydrophilic surface: 76.245

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 4

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

MMs03411994
PUBCHEM-ZINC05843272