MMsINC Database Search


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MMsINC code: MMs00171377

Type: Neutral
Formula: C₂₃H₂₂N₂O₃

SMILES:

O1CCN(CC1)C(=O)c1cc(NC(=O)Cc2c3c(ccc2)cccc3)ccc1

InChI:

InChI=1/C23H22N2O3/c26-22(16-18-7-3-6-17-5-1-2-10-21(17)18)24-20-9-4-8-19(15-20)23(27)25-11-13-28-14-12-25/h1-10,15H,11-14,16H2,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=145.48 kcal/mol

Physical Properties
Molecular Weight: 374.44 g/mol	logS: -5.62584	SlogP: 3.49337	Reactive groups: 0

Topological Properties
Globularity: 0.124771	Sterimol/B1: 2.91763	Sterimol/B2: 3.08547	Sterimol/B3: 6.82282
Sterimol/B4: 8.38987	Sterimol/L: 14.8344

Surface and Volume Properties
Accessible surface: 646.537	Positive charged surface: 419.703	Negative charged surface: 218.304	Volume: 363
Hydrophobic surface: 563.404	Hydrophilic surface: 83.133

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.