MMsINC Database Search


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MMsINC code: MMs00745157

Type: Neutral
Formula: C₂₂H₂₅NO₃

SMILES:

O(C(C)C)c1ccccc1OCCCCOc1c2ncccc2ccc1

InChI:

InChI=1/C22H25NO3/c1-17(2)26-20-12-4-3-11-19(20)24-15-5-6-16-25-21-13-7-9-18-10-8-14-23-22(18)21/h3-4,7-14,17H,5-6,15-16H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.892 kcal/mol

Physical Properties
Molecular Weight: 351.446 g/mol	logS: -4.97686	SlogP: 5.26	Reactive groups: 0

Topological Properties
Globularity: 0.0129071	Sterimol/B1: 2.32246	Sterimol/B2: 2.46674	Sterimol/B3: 4.10773
Sterimol/B4: 8.63301	Sterimol/L: 20.4149

Surface and Volume Properties
Accessible surface: 694.838	Positive charged surface: 468.401	Negative charged surface: 220.198	Volume: 359.75
Hydrophobic surface: 621.047	Hydrophilic surface: 73.791

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.