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NCID-ZINC05540961

MMsINC code: MMs02471799

Type: Ionized
Formula: C₂₂H₂₄NO₂+

SMILES:

Oc1cc(ccc1)C12CC(=O)/C(/C([NH+](CC1)C)C2)=C\c1ccccc1

InChI:

InChI=1/C22H23NO2/c1-23-11-10-22(17-8-5-9-18(24)13-17)14-20(23)19(21(25)15-22)12-16-6-3-2-4-7-16/h2-9,12-13,20,24H,10-11,14-15H2,1H3/p+1/b19-12+/t20-,22-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.8287 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 334.439 g/mol	logS: -3.87838	SlogP: 2.3635	Reactive groups: 1

Topological Properties
Globularity: 0.110159	Sterimol/B1: 2.18583	Sterimol/B2: 2.54324	Sterimol/B3: 5.935
Sterimol/B4: 7.04235	Sterimol/L: 16.7641

Surface and Volume Properties
Accessible surface: 573.175	Positive charged surface: 377.073	Negative charged surface: 196.102	Volume: 342
Hydrophobic surface: 459.144	Hydrophilic surface: 114.031

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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:

MMs02471798
NCID-ZINC05540961