MMsINC Database Search


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MMsINC code: MMs01032190

Type: Neutral
Formula: C₂₂H₂₄N₂O₄

SMILES:

o1cccc1CNC(=O)Cn1c(-c2ccccc2)c(C)c(C(OCC)=O)c1C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.9126 kcal/mol

Physical Properties
Molecular Weight: 380.444 g/mol	logS: -4.99213	SlogP: 4.39084	Reactive groups: 0

Topological Properties
Globularity: 0.074623	Sterimol/B1: 2.30259	Sterimol/B2: 2.31451	Sterimol/B3: 5.89907
Sterimol/B4: 10.1063	Sterimol/L: 18.2786

Surface and Volume Properties
Accessible surface: 682.76	Positive charged surface: 398.111	Negative charged surface: 284.649	Volume: 375.375
Hydrophobic surface: 569.786	Hydrophilic surface: 112.974

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.