MMsINC Database Search


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MMsINC code: MMs02938019

Type: Neutral
Formula: C₂₃H₂₂N₂O₄

SMILES:

O(CC(=O)Nc1cc(NC(=O)Cc2ccc(OC)cc2)ccc1)c1ccccc1

InChI:

InChI=1/C23H22N2O4/c1-28-20-12-10-17(11-13-20)14-22(26)24-18-6-5-7-19(15-18)25-23(27)16-29-21-8-3-2-4-9-21/h2-13,15H,14,16H2,1H3,(H,24,26)(H,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=132.441 kcal/mol

Physical Properties
Molecular Weight: 390.439 g/mol	logS: -5.51353	SlogP: 3.89387	Reactive groups: 0

Topological Properties
Globularity: 0.017342	Sterimol/B1: 3.26763	Sterimol/B2: 3.52925	Sterimol/B3: 4.16292
Sterimol/B4: 5.11425	Sterimol/L: 24.9202

Surface and Volume Properties
Accessible surface: 718.166	Positive charged surface: 458.725	Negative charged surface: 259.441	Volume: 378.375
Hydrophobic surface: 614.715	Hydrophilic surface: 103.451

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.