MMsINC Database Search


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MMsINC code: MMs02354279

Type: Tautomer
Formula: C₂₂H₂₆N₂O₂

SMILES:

OC=1N(N(C(=O)C=1CCCC(C)(C)C)c1ccccc1)c1ccccc1

InChI:

InChI=1/C22H26N2O2/c1-22(2,3)16-10-15-19-20(25)23(17-11-6-4-7-12-17)24(21(19)26)18-13-8-5-9-14-18/h4-9,11-14,25H,10,15-16H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.62 kcal/mol

Physical Properties
Molecular Weight: 350.462 g/mol	logS: -6.57068	SlogP: 5.4408	Reactive groups: 0

Topological Properties
Globularity: 0.0814578	Sterimol/B1: 2.71321	Sterimol/B2: 4.52476	Sterimol/B3: 4.92629
Sterimol/B4: 7.12499	Sterimol/L: 16.2412

Surface and Volume Properties
Accessible surface: 628.779	Positive charged surface: 393.25	Negative charged surface: 235.528	Volume: 360.875
Hydrophobic surface: 516.346	Hydrophilic surface: 112.433

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 1

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Parent related molecule:

MMs02354278
NCID-ZINC01731385