MMsINC Database Search


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MMsINC code: MMs02229405

Type: Neutral
Formula: C₁₁H₁₈N₂O₂

SMILES:

O(CC)CN(COCC)c1ncccc1

InChI:

InChI=1/C11H18N2O2/c1-3-14-9-13(10-15-4-2)11-7-5-6-8-12-11/h5-8H,3-4,9-10H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=15.5762 kcal/mol

Physical Properties
Molecular Weight: 210.277 g/mol	logS: -0.71611	SlogP: 1.876	Reactive groups: 0

Topological Properties
Globularity: 0.172064	Sterimol/B1: 2.73002	Sterimol/B2: 3.35518	Sterimol/B3: 3.95786
Sterimol/B4: 7.11051	Sterimol/L: 12.9932

Surface and Volume Properties
Accessible surface: 459.517	Positive charged surface: 348.764	Negative charged surface: 110.752	Volume: 223.5
Hydrophobic surface: 369.073	Hydrophilic surface: 90.444

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.