MMsINC Database Search


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MMsINC code: MMs01686181

Type: Neutral
Formula: C₂₅H₂₈N₂O₃

SMILES:

O1c2c(OCC1CN(C(=O)Cc1c(c3c(nc1C)cccc3)C)CCC)cccc2

InChI:

InChI=1/C25H28N2O3/c1-4-13-27(15-19-16-29-23-11-7-8-12-24(23)30-19)25(28)14-21-17(2)20-9-5-6-10-22(20)26-18(21)3/h5-12,19H,4,13-16H2,1-3H3/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.791 kcal/mol

Physical Properties
Molecular Weight: 404.51 g/mol	logS: -5.43526	SlogP: 4.47271	Reactive groups: 0

Topological Properties
Globularity: 0.126502	Sterimol/B1: 2.53955	Sterimol/B2: 2.61245	Sterimol/B3: 6.44586
Sterimol/B4: 10.0875	Sterimol/L: 17.5554

Surface and Volume Properties
Accessible surface: 700.554	Positive charged surface: 443.766	Negative charged surface: 251.756	Volume: 408
Hydrophobic surface: 634.247	Hydrophilic surface: 66.307

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.