MMsINC Database Search


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MMsINC code: MMs00399872

Type: Ionized
Formula: C₂₃H₂₂NO₂-

SMILES:

O=C([O-])c1ccc(cc1)-c1ncc(cc1)-c1ccc(cc1)CCCCC

InChI:

InChI=1/C23H23NO2/c1-2-3-4-5-17-6-8-18(9-7-17)21-14-15-22(24-16-21)19-10-12-20(13-11-19)23(25)26/h6-16H,2-5H2,1H3,(H,25,26)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.7353 kcal/mol

Physical Properties
Molecular Weight: 344.434 g/mol	logS: -7.71295	SlogP: 4.51177	Reactive groups: 0

Topological Properties
Globularity: 0.0210143	Sterimol/B1: 2.61238	Sterimol/B2: 3.25383	Sterimol/B3: 4.24145
Sterimol/B4: 4.40255	Sterimol/L: 23.3051

Surface and Volume Properties
Accessible surface: 659.325	Positive charged surface: 392.501	Negative charged surface: 259.134	Volume: 358.625
Hydrophobic surface: 531.758	Hydrophilic surface: 127.567

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 2	Basic groups: 0
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

search links for this molecule:

Parent related molecule:

MMs00399871
ASINEX-ZINC04903366