MMsINC Database Search


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MMsINC code: MMs03068146

Type: Ionized
Formula: C₂₂H₂₄NO₂-

SMILES:

O=C([O-])Cc1c2cc(ccc2[nH]c1-c1ccc(cc1C)C)CCCC

InChI:

InChI=1/C22H25NO2/c1-4-5-6-16-8-10-20-18(12-16)19(13-21(24)25)22(23-20)17-9-7-14(2)11-15(17)3/h7-12,23H,4-6,13H2,1-3H3,(H,24,25)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.9646 kcal/mol

Physical Properties
Molecular Weight: 334.439 g/mol	logS: -7.3287	SlogP: 4.08668	Reactive groups: 0

Topological Properties
Globularity: 0.0496832	Sterimol/B1: 2.49385	Sterimol/B2: 3.96052	Sterimol/B3: 4.73804
Sterimol/B4: 5.881	Sterimol/L: 19.14

Surface and Volume Properties
Accessible surface: 627.163	Positive charged surface: 386.227	Negative charged surface: 236.47	Volume: 350.375
Hydrophobic surface: 517.802	Hydrophilic surface: 109.361

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:

MMs03068145
PUBCHEM-ZINC03746000