MMsINC Database Search


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MMsINC code: MMs01764647

Type: Neutral
Formula: C₂₂H₂₄N₂O₃

SMILES:

O(C)c1cc(ccc1)C(=O)N(CC1=Cc2c(NC1=O)cc(cc2)C)CCC

InChI:

InChI=1/C22H24N2O3/c1-4-10-24(22(26)17-6-5-7-19(13-17)27-3)14-18-12-16-9-8-15(2)11-20(16)23-21(18)25/h5-9,11-13H,4,10,14H2,1-3H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.043 kcal/mol

Physical Properties
Molecular Weight: 364.445 g/mol	logS: -5.11254	SlogP: 3.89152	Reactive groups: 0

Topological Properties
Globularity: 0.0789125	Sterimol/B1: 2.2485	Sterimol/B2: 3.36699	Sterimol/B3: 4.78917
Sterimol/B4: 8.79004	Sterimol/L: 18.5567

Surface and Volume Properties
Accessible surface: 634.682	Positive charged surface: 417.572	Negative charged surface: 217.11	Volume: 360
Hydrophobic surface: 523.45	Hydrophilic surface: 111.232

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.