MMsINC Database Search


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MMsINC code: MMs00799366

Type: Ionized
Formula: C₁₇H₂₆NO₃+

SMILES:

O1C(C[NH+](CC1C)CCOc1ccccc1OCC=C)C

InChI:

InChI=1/C17H25NO3/c1-4-10-19-16-7-5-6-8-17(16)20-11-9-18-12-14(2)21-15(3)13-18/h4-8,14-15H,1,9-13H2,2-3H3/p+1/t14-,15+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.6991 kcal/mol

Physical Properties
Molecular Weight: 292.399 g/mol	logS: -2.80127	SlogP: 1.3223	Reactive groups: 0

Topological Properties
Globularity: 0.369803	Sterimol/B1: 2.16626	Sterimol/B2: 2.89141	Sterimol/B3: 6.35035
Sterimol/B4: 9.21639	Sterimol/L: 13.387

Surface and Volume Properties
Accessible surface: 529.156	Positive charged surface: 385.637	Negative charged surface: 143.52	Volume: 310.875
Hydrophobic surface: 424.389	Hydrophilic surface: 104.767

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 1
Chiral centers: 2

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:

MMs00799365
CHEMBRIDGE-ZINC04842094