MMsINC Database Search


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MMsINC code: MMs00742008

Type: Ionized
Formula: C₁₇H₂₈NO₂+

SMILES:

O1CC[NH+](CC1)CCCCOc1ccccc1C(C)C

InChI:

InChI=1/C17H27NO2/c1-15(2)16-7-3-4-8-17(16)20-12-6-5-9-18-10-13-19-14-11-18/h3-4,7-8,15H,5-6,9-14H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.9503 kcal/mol

Physical Properties
Molecular Weight: 278.416 g/mol	logS: -3.19469	SlogP: 1.8841	Reactive groups: 0

Topological Properties
Globularity: 0.0428063	Sterimol/B1: 2.32781	Sterimol/B2: 2.85697	Sterimol/B3: 4.94234
Sterimol/B4: 7.27739	Sterimol/L: 16.8386

Surface and Volume Properties
Accessible surface: 593.771	Positive charged surface: 474.39	Negative charged surface: 119.38	Volume: 308.875
Hydrophobic surface: 518.605	Hydrophilic surface: 75.166

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

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Parent related molecule:

MMs00742007
CHEMBRIDGE-ZINC02931330