MMsINC Database Search


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MMsINC code: MMs02006540

Type: Ionized
Formula: C₂₂H₂₀NO₂-

SMILES:

O=C([O-])c1ccc(-n2c3c(CCCC3)c(-c3ccccc3)c2C)cc1

InChI:

InChI=1/C22H21NO2/c1-15-21(16-7-3-2-4-8-16)19-9-5-6-10-20(19)23(15)18-13-11-17(12-14-18)22(24)25/h2-4,7-8,11-14H,5-6,9-10H2,1H3,(H,24,25)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.2665 kcal/mol

Physical Properties
Molecular Weight: 330.407 g/mol	logS: -5.6044	SlogP: 3.69496	Reactive groups: 0

Topological Properties
Globularity: 0.0783093	Sterimol/B1: 2.04346	Sterimol/B2: 3.04181	Sterimol/B3: 3.796
Sterimol/B4: 8.46475	Sterimol/L: 16.7732

Surface and Volume Properties
Accessible surface: 577.579	Positive charged surface: 345.757	Negative charged surface: 231.822	Volume: 333
Hydrophobic surface: 479.65	Hydrophilic surface: 97.929

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

search links for this molecule:

Parent related molecule:

MMs02006539
IFLAB-ZINC03893576