MMsINC Database Search


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MMsINC code: MMs01540533

Type: Neutral
Formula: C₂₃H₂₀N₂O₄

SMILES:

O=C1N(Cc2ccc(cc2)C(OC)=O)C(=O)NC1(C)c1c2c(ccc1)cccc2

InChI:

InChI=1/C23H20N2O4/c1-23(19-9-5-7-16-6-3-4-8-18(16)19)21(27)25(22(28)24-23)14-15-10-12-17(13-11-15)20(26)29-2/h3-13H,14H2,1-2H3,(H,24,28)/t23-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.517 kcal/mol

Physical Properties
Molecular Weight: 388.423 g/mol	logS: -6.15711	SlogP: 4.1715	Reactive groups: 0

Topological Properties
Globularity: 0.184924	Sterimol/B1: 3.67891	Sterimol/B2: 4.27535	Sterimol/B3: 5.52769
Sterimol/B4: 7.75036	Sterimol/L: 14.8501

Surface and Volume Properties
Accessible surface: 627.706	Positive charged surface: 384.76	Negative charged surface: 236.153	Volume: 364.25
Hydrophobic surface: 495.336	Hydrophilic surface: 132.37

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.