MMsINC Database Search


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MMsINC code: MMs03068135

Type: Ionized
Formula: C₂₁H₂₂NO₂-

SMILES:

O=C([O-])Cc1c2cc(ccc2[nH]c1-c1cc(ccc1)C)CCCC

InChI:

InChI=1/C21H23NO2/c1-3-4-7-15-9-10-19-17(12-15)18(13-20(23)24)21(22-19)16-8-5-6-14(2)11-16/h5-6,8-12,22H,3-4,7,13H2,1-2H3,(H,23,24)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.5352 kcal/mol

Physical Properties
Molecular Weight: 320.412 g/mol	logS: -6.85478	SlogP: 3.77826	Reactive groups: 0

Topological Properties
Globularity: 0.0417821	Sterimol/B1: 2.41119	Sterimol/B2: 4.53896	Sterimol/B3: 4.54808
Sterimol/B4: 5.58388	Sterimol/L: 18.7489

Surface and Volume Properties
Accessible surface: 613.175	Positive charged surface: 370.226	Negative charged surface: 238.14	Volume: 332.875
Hydrophobic surface: 495.744	Hydrophilic surface: 117.431

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs03068134
PUBCHEM-ZINC03745987