MMsINC Database Search


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MMsINC code: MMs01066147

Type: Neutral
Formula: C₂₃H₂₄N₂O₃

SMILES:

o1c(nc(COc2ccccc2)c1C)-c1ccc(cc1)C(=O)N1CCCCC1

InChI:

InChI=1/C23H24N2O3/c1-17-21(16-27-20-8-4-2-5-9-20)24-22(28-17)18-10-12-19(13-11-18)23(26)25-14-6-3-7-15-25/h2,4-5,8-13H,3,6-7,14-16H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.352 kcal/mol

Physical Properties
Molecular Weight: 376.456 g/mol	logS: -5.96395	SlogP: 5.12152	Reactive groups: 0

Topological Properties
Globularity: 0.0471549	Sterimol/B1: 2.43499	Sterimol/B2: 2.75967	Sterimol/B3: 5.06254
Sterimol/B4: 7.26049	Sterimol/L: 21.1572

Surface and Volume Properties
Accessible surface: 685.701	Positive charged surface: 438.424	Negative charged surface: 247.277	Volume: 371.875
Hydrophobic surface: 615.537	Hydrophilic surface: 70.164

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.