MMsINC Database Search


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MMsINC code: MMs01066154

Type: Neutral
Formula: C₂₅H₂₈N₂O₃

SMILES:

o1c(nc(COc2ccc(cc2)C)c1C)-c1ccc(cc1)C(=O)N1CCCCCC1

InChI:

InChI=1/C25H28N2O3/c1-18-7-13-22(14-8-18)29-17-23-19(2)30-24(26-23)20-9-11-21(12-10-20)25(28)27-15-5-3-4-6-16-27/h7-14H,3-6,15-17H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.207 kcal/mol

Physical Properties
Molecular Weight: 404.51 g/mol	logS: -6.63964	SlogP: 5.82004	Reactive groups: 0

Topological Properties
Globularity: 0.036569	Sterimol/B1: 2.3962	Sterimol/B2: 3.13463	Sterimol/B3: 4.13949
Sterimol/B4: 8.24964	Sterimol/L: 21.9694

Surface and Volume Properties
Accessible surface: 728.725	Positive charged surface: 473.156	Negative charged surface: 255.569	Volume: 406.5
Hydrophobic surface: 664.018	Hydrophilic surface: 64.707

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.