MMsINC Database Search


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MMsINC code: MMs00069991

Type: Ionized
Formula: C₁₇H₂₆NO₂+

SMILES:

O(CC(O)C[NH+]1CCCCC1)c1ccccc1CC=C

InChI:

InChI=1/C17H25NO2/c1-2-8-15-9-4-5-10-17(15)20-14-16(19)13-18-11-6-3-7-12-18/h2,4-5,9-10,16,19H,1,3,6-8,11-14H2/p+1/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.7453 kcal/mol

Physical Properties
Molecular Weight: 276.4 g/mol	logS: -3.01853	SlogP: 1.22357	Reactive groups: 0

Topological Properties
Globularity: 0.046868	Sterimol/B1: 2.1113	Sterimol/B2: 2.80786	Sterimol/B3: 3.90431
Sterimol/B4: 8.51513	Sterimol/L: 16.1779

Surface and Volume Properties
Accessible surface: 564.996	Positive charged surface: 416.725	Negative charged surface: 148.271	Volume: 301.875
Hydrophobic surface: 472.899	Hydrophilic surface: 92.097

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

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:

MMs00069990
ASINEX-ZINC00075554