MMsINC Database Search


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MMsINC code: MMs01498956

Type: Neutral
Formula: C₂₂H₂₄N₂O₄

SMILES:

o1cccc1Cn1c(C)c(cc1C)C(=O)COC(=O)c1cc(N(C)C)ccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.777 kcal/mol

Physical Properties
Molecular Weight: 380.444 g/mol	logS: -4.27675	SlogP: 4.11834	Reactive groups: 0

Topological Properties
Globularity: 0.0340493	Sterimol/B1: 2.3419	Sterimol/B2: 3.02042	Sterimol/B3: 5.08201
Sterimol/B4: 7.74069	Sterimol/L: 20.6893

Surface and Volume Properties
Accessible surface: 683.987	Positive charged surface: 435.126	Negative charged surface: 248.861	Volume: 375.875
Hydrophobic surface: 594.438	Hydrophilic surface: 89.549

Pharmacophoric Properties
Hydrogen bond donors: 0	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.