MMsINC Database Search


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MMsINC code: MMs01066138

Type: Neutral
Formula: C₂₄H₂₆N₂O₃

SMILES:

o1c(nc(COc2ccccc2)c1C)-c1ccc(cc1)C(=O)N1CCC(CC1)C

InChI:

InChI=1/C24H26N2O3/c1-17-12-14-26(15-13-17)24(27)20-10-8-19(9-11-20)23-25-22(18(2)29-23)16-28-21-6-4-3-5-7-21/h3-11,17H,12-16H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.983 kcal/mol

Physical Properties
Molecular Weight: 390.483 g/mol	logS: -6.47917	SlogP: 5.36752	Reactive groups: 0

Topological Properties
Globularity: 0.0535976	Sterimol/B1: 2.50678	Sterimol/B2: 2.57332	Sterimol/B3: 5.66087
Sterimol/B4: 7.1335	Sterimol/L: 21.5187

Surface and Volume Properties
Accessible surface: 709.119	Positive charged surface: 454.963	Negative charged surface: 254.156	Volume: 391.125
Hydrophobic surface: 618.362	Hydrophilic surface: 90.757

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.