MMsINC Database Search


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MMsINC code: MMs02961356

Type: Neutral
Formula: C₂₄H₂₆N₂O₂

SMILES:

O=C(C)c1cc(n(CCC(=O)NCCc2ccccc2)c1C)-c1ccccc1

InChI:

InChI=1/C24H26N2O2/c1-18-22(19(2)27)17-23(21-11-7-4-8-12-21)26(18)16-14-24(28)25-15-13-20-9-5-3-6-10-20/h3-12,17H,13-16H2,1-2H3,(H,25,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.4127 kcal/mol

Physical Properties
Molecular Weight: 374.484 g/mol	logS: -4.62681	SlogP: 4.68149	Reactive groups: 0

Topological Properties
Globularity: 0.0282988	Sterimol/B1: 2.19379	Sterimol/B2: 2.55004	Sterimol/B3: 4.1514
Sterimol/B4: 10.1692	Sterimol/L: 20.2685

Surface and Volume Properties
Accessible surface: 685.938	Positive charged surface: 400.42	Negative charged surface: 285.518	Volume: 387.5
Hydrophobic surface: 600.332	Hydrophilic surface: 85.606

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.