MMsINC Database Search


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MMsINC code: MMs03072019

Type: Ionized
Formula: C₂₂H₂₂NO₂-

SMILES:

O=C([O-])c1cc(nc2c1cc(cc2)CCCC)-c1ccc(cc1)CC

InChI:

InChI=1/C22H23NO2/c1-3-5-6-16-9-12-20-18(13-16)19(22(24)25)14-21(23-20)17-10-7-15(4-2)8-11-17/h7-14H,3-6H2,1-2H3,(H,24,25)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.0359 kcal/mol

Physical Properties
Molecular Weight: 332.423 g/mol	logS: -7.60717	SlogP: 4.17024	Reactive groups: 0

Topological Properties
Globularity: 0.0327663	Sterimol/B1: 2.15619	Sterimol/B2: 4.14128	Sterimol/B3: 4.91144
Sterimol/B4: 5.98412	Sterimol/L: 20.9928

Surface and Volume Properties
Accessible surface: 637.19	Positive charged surface: 377.856	Negative charged surface: 248.699	Volume: 343
Hydrophobic surface: 495.417	Hydrophilic surface: 141.773

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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

search links for this molecule:

Parent related molecule:

MMs03072018
PUBCHEM-ZINC03757448