MMsINC Database Search


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MMsINC code: MMs02961314

Type: Neutral
Formula: C₂₄H₂₆N₂O₂

SMILES:

O=C(C)c1cc(n(CCC(=O)Nc2ccc(cc2)CC)c1C)-c1ccccc1

InChI:

InChI=1/C24H26N2O2/c1-4-19-10-12-21(13-11-19)25-24(28)14-15-26-17(2)22(18(3)27)16-23(26)20-8-6-5-7-9-20/h5-13,16H,4,14-15H2,1-3H3,(H,25,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.8099 kcal/mol

Physical Properties
Molecular Weight: 374.484 g/mol	logS: -5.61044	SlogP: 5.52369	Reactive groups: 0

Topological Properties
Globularity: 0.0372453	Sterimol/B1: 3.38072	Sterimol/B2: 3.99685	Sterimol/B3: 4.38666
Sterimol/B4: 8.14448	Sterimol/L: 19.9746

Surface and Volume Properties
Accessible surface: 685.955	Positive charged surface: 409.035	Negative charged surface: 276.919	Volume: 385.875
Hydrophobic surface: 581.729	Hydrophilic surface: 104.226

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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Ions/Tautomers related molecules: no related molecules available.