MMsINC Database Search


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MMsINC code: MMs01248450

Type: Ionized
Formula: C₂₂H₂₀NO₂-

SMILES:

O=C([O-])c1cc(nc2c1cccc2)-c1ccc(cc1)C1CCCCC1

InChI:

InChI=1/C22H21NO2/c24-22(25)19-14-21(23-20-9-5-4-8-18(19)20)17-12-10-16(11-13-17)15-6-2-1-3-7-15/h4-5,8-15H,1-3,6-7H2,(H,24,25)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.7361 kcal/mol

Physical Properties
Molecular Weight: 330.407 g/mol	logS: -7.54643	SlogP: 4.313	Reactive groups: 0

Topological Properties
Globularity: 0.0344911	Sterimol/B1: 3.41524	Sterimol/B2: 3.62312	Sterimol/B3: 3.69951
Sterimol/B4: 6.60496	Sterimol/L: 18.6024

Surface and Volume Properties
Accessible surface: 591.973	Positive charged surface: 349.494	Negative charged surface: 232.856	Volume: 332
Hydrophobic surface: 492.167	Hydrophilic surface: 99.806

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:

MMs01248449
ENAMINE-ZINC02196287