MMsINC Database Search


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MMsINC code: MMs01526341

Type: Neutral
Formula: C₂₃H₂₁NO₃

SMILES:

O(C(=O)c1ccccc1Cc1ccccc1)CC(=O)NCc1ccccc1

InChI:

InChI=1/C23H21NO3/c25-22(24-16-19-11-5-2-6-12-19)17-27-23(26)21-14-8-7-13-20(21)15-18-9-3-1-4-10-18/h1-14H,15-17H2,(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.8698 kcal/mol

Physical Properties
Molecular Weight: 359.425 g/mol	logS: -5.82346	SlogP: 4.01697	Reactive groups: 0

Topological Properties
Globularity: 0.0364462	Sterimol/B1: 2.097	Sterimol/B2: 3.64083	Sterimol/B3: 3.69446
Sterimol/B4: 7.8926	Sterimol/L: 21.0479

Surface and Volume Properties
Accessible surface: 667.175	Positive charged surface: 400.133	Negative charged surface: 267.041	Volume: 360.875
Hydrophobic surface: 586.697	Hydrophilic surface: 80.478

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.