MMsINC Database Search


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MMsINC code: MMs00525943

Type: Neutral
Formula: C₂₃H₂₁NO₃

SMILES:

O(C(=O)c1ccc(NC(CC(=O)c2ccccc2)c2ccccc2)cc1)C

InChI:

InChI=1/C23H21NO3/c1-27-23(26)19-12-14-20(15-13-19)24-21(17-8-4-2-5-9-17)16-22(25)18-10-6-3-7-11-18/h2-15,21,24H,16H2,1H3/t21-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.156 kcal/mol

Physical Properties
Molecular Weight: 359.425 g/mol	logS: -5.31214	SlogP: 4.9949	Reactive groups: 0

Topological Properties
Globularity: 0.0809432	Sterimol/B1: 2.79448	Sterimol/B2: 3.85141	Sterimol/B3: 5.09248
Sterimol/B4: 9.2726	Sterimol/L: 18.5064

Surface and Volume Properties
Accessible surface: 654.857	Positive charged surface: 394.91	Negative charged surface: 259.947	Volume: 359.5
Hydrophobic surface: 583.854	Hydrophilic surface: 71.003

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.