MMsINC Database Search


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MMsINC code: MMs01152460

Type: Neutral
Formula: C₂₃H₂₆N₂O₃

SMILES:

O(C)c1ccccc1-n1c(cc(C(=O)NCCCOC)c1C)-c1ccccc1

InChI:

InChI=1/C23H26N2O3/c1-17-19(23(26)24-14-9-15-27-2)16-21(18-10-5-4-6-11-18)25(17)20-12-7-8-13-22(20)28-3/h4-8,10-13,16H,9,14-15H2,1-3H3,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.206 kcal/mol

Physical Properties
Molecular Weight: 378.472 g/mol	logS: -4.79546	SlogP: 4.22762	Reactive groups: 0

Topological Properties
Globularity: 0.0711351	Sterimol/B1: 1.97086	Sterimol/B2: 3.6819	Sterimol/B3: 6.02174
Sterimol/B4: 9.68082	Sterimol/L: 19.3341

Surface and Volume Properties
Accessible surface: 688.782	Positive charged surface: 489.473	Negative charged surface: 199.309	Volume: 385.75
Hydrophobic surface: 633.79	Hydrophilic surface: 54.992

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.