MMsINC Database Search


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MMsINC code: MMs00084859

Type: Neutral
Formula: C₁₄H₂₂N₂O₂

SMILES:

O(CCN1CCN(CC1)C)c1ccccc1OC

InChI:

InChI=1/C14H22N2O2/c1-15-7-9-16(10-8-15)11-12-18-14-6-4-3-5-13(14)17-2/h3-6H,7-12H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.7777 kcal/mol

Physical Properties
Molecular Weight: 250.342 g/mol	logS: -1.43026	SlogP: 1.3214	Reactive groups: 0

Topological Properties
Globularity: 0.124037	Sterimol/B1: 2.3738	Sterimol/B2: 4.07435	Sterimol/B3: 5.25707
Sterimol/B4: 5.32284	Sterimol/L: 14.5806

Surface and Volume Properties
Accessible surface: 523.745	Positive charged surface: 447.031	Negative charged surface: 76.7144	Volume: 261.875
Hydrophobic surface: 509.663	Hydrophilic surface: 14.082

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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

MMs00084860
ASINEX-ZINC00176142