MMsINC Database Search


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MMsINC code: MMs00832264

Type: Ionized
Formula: C₂₃H₂₄NO₂-

SMILES:

O=C([O-])CCc1n(c(cc1)-c1ccc(cc1)C)-c1ccc(cc1)C(C)C

InChI:

InChI=1/C23H25NO2/c1-16(2)18-8-10-20(11-9-18)24-21(13-15-23(25)26)12-14-22(24)19-6-4-17(3)5-7-19/h4-12,14,16H,13,15H2,1-3H3,(H,25,26)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.3385 kcal/mol

Physical Properties
Molecular Weight: 346.45 g/mol	logS: -6.24559	SlogP: 4.25859	Reactive groups: 0

Topological Properties
Globularity: 0.107682	Sterimol/B1: 3.09269	Sterimol/B2: 3.97022	Sterimol/B3: 5.15421
Sterimol/B4: 8.1559	Sterimol/L: 14.857

Surface and Volume Properties
Accessible surface: 632.103	Positive charged surface: 385.099	Negative charged surface: 247.004	Volume: 363.125
Hydrophobic surface: 502.194	Hydrophilic surface: 129.909

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

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Parent related molecule:

MMs00832263
CHEMDIV-ZINC00094855