MMsINC Database Search


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MMsINC code: MMs00792840

Type: Neutral
Formula: C₂₄H₂₅NO₃

SMILES:

O(CCOCC)c1cc(ccc1)C(=O)NC(c1ccccc1)c1ccccc1

InChI:

InChI=1/C24H25NO3/c1-2-27-16-17-28-22-15-9-14-21(18-22)24(26)25-23(19-10-5-3-6-11-19)20-12-7-4-8-13-20/h3-15,18,23H,2,16-17H2,1H3,(H,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.9558 kcal/mol

Physical Properties
Molecular Weight: 375.468 g/mol	logS: -5.58704	SlogP: 4.7168	Reactive groups: 0

Topological Properties
Globularity: 0.0614021	Sterimol/B1: 3.9648	Sterimol/B2: 3.98967	Sterimol/B3: 4.70159
Sterimol/B4: 7.02669	Sterimol/L: 19.3811

Surface and Volume Properties
Accessible surface: 710.884	Positive charged surface: 443.278	Negative charged surface: 267.605	Volume: 386
Hydrophobic surface: 647.61	Hydrophilic surface: 63.274

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.