MMsINC Database Search


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MMsINC code: MMs00733583

Type: Ionized
Formula: C₁₇H₂₈NO₂+

SMILES:

O(CCCCCC[NH+]1CCCC1)c1cc(OC)ccc1

InChI:

InChI=1/C17H27NO2/c1-19-16-9-8-10-17(15-16)20-14-7-3-2-4-11-18-12-5-6-13-18/h8-10,15H,2-7,11-14H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.1456 kcal/mol

Physical Properties
Molecular Weight: 278.416 g/mol	logS: -2.7186	SlogP: 2.3131	Reactive groups: 0

Topological Properties
Globularity: 0.0181623	Sterimol/B1: 2.49118	Sterimol/B2: 3.06227	Sterimol/B3: 3.41698
Sterimol/B4: 5.26538	Sterimol/L: 21.5219

Surface and Volume Properties
Accessible surface: 608.522	Positive charged surface: 501.214	Negative charged surface: 107.308	Volume: 306.875
Hydrophobic surface: 567.93	Hydrophilic surface: 40.592

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:

MMs00733582
CHEMBRIDGE-ZINC02880565