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MMsINC code: MMs02260746

Type: Ionized
Formula: C₁₇H₂₂NO₂+

SMILES:

O(C(=O)\C=C\c1ccccc1)C1CC2[NH+](C(C1)CC2)C

InChI:

InChI=1/C17H21NO2/c1-18-14-8-9-15(18)12-16(11-14)20-17(19)10-7-13-5-3-2-4-6-13/h2-7,10,14-16H,8-9,11-12H2,1H3/p+1/b10-7+/t14-,15+,16+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.3198 kcal/mol

Physical Properties
Molecular Weight: 272.368 g/mol	logS: -3.25069	SlogP: 1.4511	Reactive groups: 0

Topological Properties
Globularity: 0.0576301	Sterimol/B1: 3.37317	Sterimol/B2: 3.43929	Sterimol/B3: 4.076
Sterimol/B4: 5.16368	Sterimol/L: 16.648

Surface and Volume Properties
Accessible surface: 534.43	Positive charged surface: 366.563	Negative charged surface: 167.866	Volume: 284
Hydrophobic surface: 470.641	Hydrophilic surface: 63.789

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

MMs02260745
NCID-ZINC01609697