MMsINC Database Search


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MMsINC code: MMs00821223

Type: Neutral
Formula: C₁₂H₂₄N₂

SMILES:

N(CC1CCC=CC1)(CCN(C)C)C

InChI:

InChI=1/C12H24N2/c1-13(2)9-10-14(3)11-12-7-5-4-6-8-12/h4-5,12H,6-11H2,1-3H3/t12-/m1/s1


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.333 kcal/mol

Physical Properties
Molecular Weight: 196.338 g/mol	logS: -0.39637	SlogP: 1.8361	Reactive groups: 0

Topological Properties
Globularity: 0.130799	Sterimol/B1: 2.13345	Sterimol/B2: 3.03312	Sterimol/B3: 4.60414
Sterimol/B4: 6.93303	Sterimol/L: 13.1104

Surface and Volume Properties
Accessible surface: 454.628	Positive charged surface: 398.198	Negative charged surface: 56.4298	Volume: 232.5
Hydrophobic surface: 419.452	Hydrophilic surface: 35.176

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs00821225
CHEMBRIDGE-ZINC04989082