MMsINC Database Search


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MMsINC code: MMs01066142

Type: Neutral
Formula: C₂₅H₂₈N₂O₃

SMILES:

o1c(nc(COc2ccccc2)c1C)-c1ccc(cc1)C(=O)N1CC(CC(C1)C)C

InChI:

InChI=1/C25H28N2O3/c1-17-13-18(2)15-27(14-17)25(28)21-11-9-20(10-12-21)24-26-23(19(3)30-24)16-29-22-7-5-4-6-8-22/h4-12,17-18H,13-16H2,1-3H3/t17-,18+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.2 kcal/mol

Physical Properties
Molecular Weight: 404.51 g/mol	logS: -6.36749	SlogP: 5.61352	Reactive groups: 0

Topological Properties
Globularity: 0.0506366	Sterimol/B1: 2.53363	Sterimol/B2: 2.56581	Sterimol/B3: 5.90458
Sterimol/B4: 7.55286	Sterimol/L: 22.1049

Surface and Volume Properties
Accessible surface: 732.735	Positive charged surface: 466.185	Negative charged surface: 266.549	Volume: 408.125
Hydrophobic surface: 620.551	Hydrophilic surface: 112.184

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.