MMsINC Database Search


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MMsINC code: MMs03411677

Type: Neutral
Formula: C₁₂H₂₂N₂-2

SMILES:

[NH-]C1CCCCC1C1CCCCC1[NH-]

InChI:

InChI=1/C12H22N2/c13-11-7-3-1-5-9(11)10-6-2-4-8-12(10)14/h9-14H,1-8H2/q-2/t9-,10+,11-,12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.8924 kcal/mol

Physical Properties
Molecular Weight: 194.322 g/mol	logS: -1.71344	SlogP: 2.6698	Reactive groups: 0

Topological Properties
Globularity: 0.114745	Sterimol/B1: 2.39351	Sterimol/B2: 3.30568	Sterimol/B3: 3.31216
Sterimol/B4: 5.96904	Sterimol/L: 12.2149

Surface and Volume Properties
Accessible surface: 405.894	Positive charged surface: 325.564	Negative charged surface: 80.3299	Volume: 215.5
Hydrophobic surface: 334.31	Hydrophilic surface: 71.584

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 0	Acid groups: 2	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: no related molecules available.