MMsINC Database Search


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MMsINC code: MMs02543476

Type: Ionized
Formula: C₂₂H₂₂NO₂-

SMILES:

O=C([O-])c1cc(nc2c1cccc2)-c1ccc(cc1)CCCCCC

InChI:

InChI=1/C22H23NO2/c1-2-3-4-5-8-16-11-13-17(14-12-16)21-15-19(22(24)25)18-9-6-7-10-20(18)23-21/h6-7,9-15H,2-5,8H2,1H3,(H,24,25)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.8234 kcal/mol

Physical Properties
Molecular Weight: 332.423 g/mol	logS: -7.64847	SlogP: 4.38807	Reactive groups: 0

Topological Properties
Globularity: 0.0328258	Sterimol/B1: 2.46412	Sterimol/B2: 5.0061	Sterimol/B3: 5.11441
Sterimol/B4: 5.15912	Sterimol/L: 21.2071

Surface and Volume Properties
Accessible surface: 637.233	Positive charged surface: 375.637	Negative charged surface: 251.568	Volume: 342.625
Hydrophobic surface: 516.474	Hydrophilic surface: 120.759

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:

MMs02543475
OAKWOOD-ZINC02381321