MMsINC Database Search


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MMsINC code: MMs00805365

Type: Neutral
Formula: C₁₂H₂₄N₂O

SMILES:

O=C(N(CC)CC)N1CC(CC(C1)C)C

InChI:

InChI=1/C12H24N2O/c1-5-13(6-2)12(15)14-8-10(3)7-11(4)9-14/h10-11H,5-9H2,1-4H3/t10-,11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.3322 kcal/mol

Physical Properties
Molecular Weight: 212.337 g/mol	logS: -1.20446	SlogP: 2.4261	Reactive groups: 0

Topological Properties
Globularity: 0.0907265	Sterimol/B1: 2.78999	Sterimol/B2: 2.95448	Sterimol/B3: 3.33362
Sterimol/B4: 6.3689	Sterimol/L: 12.6668

Surface and Volume Properties
Accessible surface: 441.649	Positive charged surface: 335.48	Negative charged surface: 106.169	Volume: 234.625
Hydrophobic surface: 332.335	Hydrophilic surface: 109.314

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

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.