MMsINC Database Search


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MMsINC code: MMs03715155

Type: Neutral
Formula: C₁₀H₂₂N₂O₂-2

SMILES:

OCC([N-]CC[N-]C(CC)CO)CC

InChI:

InChI=1/C10H22N2O2/c1-3-9(7-13)11-5-6-12-10(4-2)8-14/h9-10,13-14H,3-8H2,1-2H3/q-2/t9-,10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.1938 kcal/mol

Physical Properties
Molecular Weight: 202.298 g/mol	logS: 0.17392	SlogP: 1.2756	Reactive groups: 0

Topological Properties
Globularity: 0.115744	Sterimol/B1: 2.30178	Sterimol/B2: 2.32032	Sterimol/B3: 4.6982
Sterimol/B4: 6.01051	Sterimol/L: 13.2854

Surface and Volume Properties
Accessible surface: 479.361	Positive charged surface: 378.388	Negative charged surface: 100.973	Volume: 221.875
Hydrophobic surface: 333.236	Hydrophilic surface: 146.125

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 2	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.