MMsINC Database Search


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MMsINC code: MMs01482265

Type: Neutral
Formula: C₂₂H₂₄N₂O₄

SMILES:

o1c(ccc1C)-c1nc2c(cccc2)c(c1)C(OCC(=O)NC(C(C)C)C)=O

InChI:

InChI=1/C22H24N2O4/c1-13(2)15(4)23-21(25)12-27-22(26)17-11-19(20-10-9-14(3)28-20)24-18-8-6-5-7-16(17)18/h5-11,13,15H,12H2,1-4H3,(H,23,25)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.5053 kcal/mol

Physical Properties
Molecular Weight: 380.444 g/mol	logS: -5.8617	SlogP: 4.12072	Reactive groups: 0

Topological Properties
Globularity: 0.0343548	Sterimol/B1: 2.23223	Sterimol/B2: 3.58712	Sterimol/B3: 4.0122
Sterimol/B4: 12.4216	Sterimol/L: 17.9421

Surface and Volume Properties
Accessible surface: 700.272	Positive charged surface: 427.122	Negative charged surface: 267.615	Volume: 371.875
Hydrophobic surface: 549.472	Hydrophilic surface: 150.8

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.