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MMsINC code: MMs03924683

Type: Ionized
Formula: C₂₁H₂₆NO₂+

SMILES:

O(CC[NH+](CC)CC)c1ccc(cc1)\C=C\C(=O)c1ccccc1

InChI:

InChI=1/C21H25NO2/c1-3-22(4-2)16-17-24-20-13-10-18(11-14-20)12-15-21(23)19-8-6-5-7-9-19/h5-15H,3-4,16-17H2,1-2H3/p+1/b15-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.7514 kcal/mol

Physical Properties
Molecular Weight: 324.444 g/mol	logS: -4.54181	SlogP: 2.8862	Reactive groups: 1

Topological Properties
Globularity: 0.0436048	Sterimol/B1: 2.46352	Sterimol/B2: 4.34065	Sterimol/B3: 4.41468
Sterimol/B4: 6.27053	Sterimol/L: 19.7383

Surface and Volume Properties
Accessible surface: 650.273	Positive charged surface: 419.239	Negative charged surface: 231.034	Volume: 353.25
Hydrophobic surface: 555.439	Hydrophilic surface: 94.834

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:

MMs03924682
SIAL-ZINC04760185