MMsINC Database Search


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MMsINC code: MMs03021929

Type: Ionized
Formula: C₁₇H₂₂NO₂+

SMILES:

O(c1ccccc1OC(C[NH+](C)C)C)c1ccccc1

InChI:

InChI=1/C17H21NO2/c1-14(13-18(2)3)19-16-11-7-8-12-17(16)20-15-9-5-4-6-10-15/h4-12,14H,13H2,1-3H3/p+1/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.8656 kcal/mol

Physical Properties
Molecular Weight: 272.368 g/mol	logS: -3.41868	SlogP: 2.3907	Reactive groups: 0

Topological Properties
Globularity: 0.216332	Sterimol/B1: 2.49221	Sterimol/B2: 5.42878	Sterimol/B3: 5.59728
Sterimol/B4: 6.03996	Sterimol/L: 13.5771

Surface and Volume Properties
Accessible surface: 519.937	Positive charged surface: 361.519	Negative charged surface: 158.418	Volume: 294.25
Hydrophobic surface: 458.134	Hydrophilic surface: 61.803

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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:

MMs03021928
PUBCHEM-ZINC03610904