MMsINC Database Search


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MMsINC code: MMs00800366

Type: Ionized
Formula: C₁₇H₂₉N₂O₂+

SMILES:

O(CCCC)c1ccccc1OCC[NH+]1CCN(CC1)C

InChI:

InChI=1/C17H28N2O2/c1-3-4-14-20-16-7-5-6-8-17(16)21-15-13-19-11-9-18(2)10-12-19/h5-8H,3-4,9-15H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.9821 kcal/mol

Physical Properties
Molecular Weight: 293.431 g/mol	logS: -2.45007	SlogP: 1.0746	Reactive groups: 0

Topological Properties
Globularity: 0.211299	Sterimol/B1: 2.67443	Sterimol/B2: 2.70455	Sterimol/B3: 5.43207
Sterimol/B4: 7.98641	Sterimol/L: 13.3571

Surface and Volume Properties
Accessible surface: 548.396	Positive charged surface: 448.655	Negative charged surface: 99.7408	Volume: 319.125
Hydrophobic surface: 500.584	Hydrophilic surface: 47.812

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 1
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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Parent related molecule:

MMs00800365
CHEMBRIDGE-ZINC04842957