MMsINC Database Search


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MMsINC code: MMs00726695

Type: Neutral
Formula: C₂₁H₂₆N₂O₂

SMILES:

O=C(Nc1ccc(cc1)CCCC)c1ccc(NC(=O)C(C)C)cc1

InChI:

InChI=1/C21H26N2O2/c1-4-5-6-16-7-11-18(12-8-16)23-21(25)17-9-13-19(14-10-17)22-20(24)15(2)3/h7-15H,4-6H2,1-3H3,(H,22,24)(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.228 kcal/mol

Physical Properties
Molecular Weight: 338.451 g/mol	logS: -5.98744	SlogP: 4.87597	Reactive groups: 0

Topological Properties
Globularity: 0.0226071	Sterimol/B1: 2.39225	Sterimol/B2: 2.58802	Sterimol/B3: 4.40643
Sterimol/B4: 5.78351	Sterimol/L: 22.5769

Surface and Volume Properties
Accessible surface: 664.583	Positive charged surface: 431.605	Negative charged surface: 232.978	Volume: 353.375
Hydrophobic surface: 532.269	Hydrophilic surface: 132.314

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.