MMsINC Database Search


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MMsINC code: MMs01066148

Type: Neutral
Formula: C₂₄H₂₆N₂O₃

SMILES:

o1c(nc(COc2ccc(cc2)C)c1C)-c1ccc(cc1)C(=O)NC1CCCC1

InChI:

InChI=1/C24H26N2O3/c1-16-7-13-21(14-8-16)28-15-22-17(2)29-24(26-22)19-11-9-18(10-12-19)23(27)25-20-5-3-4-6-20/h7-14,20H,3-6,15H2,1-2H3,(H,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.4357 kcal/mol

Physical Properties
Molecular Weight: 390.483 g/mol	logS: -6.74563	SlogP: 5.47624	Reactive groups: 0

Topological Properties
Globularity: 0.0273329	Sterimol/B1: 2.5487	Sterimol/B2: 3.54634	Sterimol/B3: 3.93002
Sterimol/B4: 8.61216	Sterimol/L: 22.2494

Surface and Volume Properties
Accessible surface: 731.52	Positive charged surface: 458.276	Negative charged surface: 273.244	Volume: 391.375
Hydrophobic surface: 659.434	Hydrophilic surface: 72.086

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.