MMsINC Database Search


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MMsINC code: MMs03068213

Type: Ionized
Formula: C₂₂H₂₄NO₂-

SMILES:

O=C([O-])Cc1c2cc(ccc2[nH]c1-c1cc(ccc1C)C)C(CC)C

InChI:

InChI=1/C22H25NO2/c1-5-14(3)16-8-9-20-18(11-16)19(12-21(24)25)22(23-20)17-10-13(2)6-7-15(17)4/h6-11,14,23H,5,12H2,1-4H3,(H,24,25)/p-1/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.8686 kcal/mol

Physical Properties
Molecular Weight: 334.439 g/mol	logS: -7.3287	SlogP: 4.25761	Reactive groups: 0

Topological Properties
Globularity: 0.0686199	Sterimol/B1: 3.07927	Sterimol/B2: 3.84588	Sterimol/B3: 4.54399
Sterimol/B4: 6.15486	Sterimol/L: 17.1704

Surface and Volume Properties
Accessible surface: 614.601	Positive charged surface: 374.96	Negative charged surface: 235.527	Volume: 351.375
Hydrophobic surface: 491.692	Hydrophilic surface: 122.909

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

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:

MMs03068212
PUBCHEM-ZINC03746108