MMsINC Database Search


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MMsINC code: MMs01550236

Type: Neutral
Formula: C₂₄H₂₂N₂O₃

SMILES:

O(CCN1C(=O)C(NC1=O)(Cc1ccccc1)c1ccccc1)c1ccccc1

InChI:

InChI=1/C24H22N2O3/c27-22-24(20-12-6-2-7-13-20,18-19-10-4-1-5-11-19)25-23(28)26(22)16-17-29-21-14-8-3-9-15-21/h1-15H,16-18H2,(H,25,28)/t24-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.8073 kcal/mol

Physical Properties
Molecular Weight: 386.451 g/mol	logS: -5.47648	SlogP: 4.06687	Reactive groups: 0

Topological Properties
Globularity: 0.124338	Sterimol/B1: 2.45793	Sterimol/B2: 3.63309	Sterimol/B3: 4.23221
Sterimol/B4: 6.94196	Sterimol/L: 17.3924

Surface and Volume Properties
Accessible surface: 583.393	Positive charged surface: 342.45	Negative charged surface: 240.943	Volume: 378
Hydrophobic surface: 518.038	Hydrophilic surface: 65.355

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.