MMsINC Database Search


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MMsINC code: MMs00817365

Type: Ionized
Formula: C₁₇H₂₆NO₂+

SMILES:

O(C(C)C)c1ccccc1OCC[NH+](CC=C)CC=C

InChI:

InChI=1/C17H25NO2/c1-5-11-18(12-6-2)13-14-19-16-9-7-8-10-17(16)20-15(3)4/h5-10,15H,1-2,11-14H2,3-4H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.4816 kcal/mol

Physical Properties
Molecular Weight: 276.4 g/mol	logS: -3.00602	SlogP: 2.1095	Reactive groups: 0

Topological Properties
Globularity: 0.193556	Sterimol/B1: 2.53155	Sterimol/B2: 4.02841	Sterimol/B3: 4.18123
Sterimol/B4: 7.86485	Sterimol/L: 13.0264

Surface and Volume Properties
Accessible surface: 532.808	Positive charged surface: 358.75	Negative charged surface: 174.057	Volume: 312.25
Hydrophobic surface: 401.965	Hydrophilic surface: 130.843

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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

search links for this molecule:

Parent related molecule:

MMs00817364
CHEMBRIDGE-ZINC04978678