MMsINC Database Search


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MMsINC code: MMs01952529

Type: Neutral
Formula: C₂₆H₂₆N₂O₂

SMILES:

O=C1N(CC(=O)N(C1c1ccccc1)c1ccc(cc1C)C)c1cccc(C)c1C

InChI:

InChI=1/C26H26N2O2/c1-17-13-14-22(19(3)15-17)28-24(29)16-27(23-12-8-9-18(2)20(23)4)26(30)25(28)21-10-6-5-7-11-21/h5-15,25H,16H2,1-4H3/t25-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=187.455 kcal/mol

Physical Properties
Molecular Weight: 398.506 g/mol	logS: -6.55694	SlogP: 5.13688	Reactive groups: 0

Topological Properties
Globularity: 0.0880707	Sterimol/B1: 3.70122	Sterimol/B2: 4.46561	Sterimol/B3: 4.57687
Sterimol/B4: 7.72308	Sterimol/L: 17.501

Surface and Volume Properties
Accessible surface: 657.544	Positive charged surface: 378.939	Negative charged surface: 278.605	Volume: 404.75
Hydrophobic surface: 603.229	Hydrophilic surface: 54.315

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

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Ions/Tautomers related molecules: no related molecules available.