MMsINC Database Search


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MMsINC code: MMs01066161

Type: Neutral
Formula: C₂₄H₂₆N₂O₃

SMILES:

o1c(nc(COc2ccc(cc2)C)c1C)-c1ccc(cc1)C(=O)N1CCCCC1

InChI:

InChI=1/C24H26N2O3/c1-17-6-12-21(13-7-17)28-16-22-18(2)29-23(25-22)19-8-10-20(11-9-19)24(27)26-14-4-3-5-15-26/h6-13H,3-5,14-16H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.053 kcal/mol

Physical Properties
Molecular Weight: 390.483 g/mol	logS: -6.43787	SlogP: 5.42994	Reactive groups: 0

Topological Properties
Globularity: 0.0402796	Sterimol/B1: 2.55464	Sterimol/B2: 3.93361	Sterimol/B3: 3.94669
Sterimol/B4: 8.00989	Sterimol/L: 22.2709

Surface and Volume Properties
Accessible surface: 716.175	Positive charged surface: 466.191	Negative charged surface: 249.984	Volume: 391.125
Hydrophobic surface: 644.86	Hydrophilic surface: 71.315

Pharmacophoric Properties
Hydrogen bond donors: 0	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.