MMsINC Database Search


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MMsINC code: MMs00832254

Type: Ionized
Formula: C₂₂H₂₂NO₂-

SMILES:

O=C([O-])CCc1n(c(cc1)-c1ccc(cc1)C)-c1cccc(C)c1C

InChI:

InChI=1/C22H23NO2/c1-15-7-9-18(10-8-15)21-13-11-19(12-14-22(24)25)23(21)20-6-4-5-16(2)17(20)3/h4-11,13H,12,14H2,1-3H3,(H,24,25)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.4968 kcal/mol

Physical Properties
Molecular Weight: 332.423 g/mol	logS: -5.37562	SlogP: 3.75203	Reactive groups: 0

Topological Properties
Globularity: 0.187852	Sterimol/B1: 4.16001	Sterimol/B2: 4.40675	Sterimol/B3: 5.27699
Sterimol/B4: 6.29473	Sterimol/L: 15.6555

Surface and Volume Properties
Accessible surface: 588.189	Positive charged surface: 346.277	Negative charged surface: 241.912	Volume: 343.75
Hydrophobic surface: 489.255	Hydrophilic surface: 98.934

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:

MMs00832253
CHEMDIV-ZINC00094833