MMsINC Database Search


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MMsINC code: MMs03068113

Type: Ionized
Formula: C₂₀H₂₀NO₂-

SMILES:

O=C([O-])Cc1c2cc(ccc2[nH]c1-c1ccccc1)CCCC

InChI:

InChI=1/C20H21NO2/c1-2-3-7-14-10-11-18-16(12-14)17(13-19(22)23)20(21-18)15-8-5-4-6-9-15/h4-6,8-12,21H,2-3,7,13H2,1H3,(H,22,23)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.0964 kcal/mol

Physical Properties
Molecular Weight: 306.385 g/mol	logS: -6.38086	SlogP: 3.46984	Reactive groups: 0

Topological Properties
Globularity: 0.0461082	Sterimol/B1: 2.38673	Sterimol/B2: 4.05147	Sterimol/B3: 4.64735
Sterimol/B4: 5.98757	Sterimol/L: 18.1726

Surface and Volume Properties
Accessible surface: 579.87	Positive charged surface: 341.635	Negative charged surface: 233.089	Volume: 316.75
Hydrophobic surface: 467.043	Hydrophilic surface: 112.827

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:

MMs03068112
PUBCHEM-ZINC03745954