MMsINC Database Search


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MMsINC code: MMs01402982

Type: Neutral
Formula: C₂₂H₂₂N₂O₆

SMILES:

o1cccc1CN1C(=O)c2c(ccc(c2)C(OCC(=O)N2CCC(CC2)C)=O)C1=O

InChI:

InChI=1/C22H22N2O6/c1-14-6-8-23(9-7-14)19(25)13-30-22(28)15-4-5-17-18(11-15)21(27)24(20(17)26)12-16-3-2-10-29-16/h2-5,10-11,14H,6-9,12-13H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.9589 kcal/mol

Physical Properties
Molecular Weight: 410.426 g/mol	logS: -5.17188	SlogP: 2.7575	Reactive groups: 0

Topological Properties
Globularity: 0.0304672	Sterimol/B1: 2.64899	Sterimol/B2: 3.49776	Sterimol/B3: 4.83266
Sterimol/B4: 4.84471	Sterimol/L: 22.1165

Surface and Volume Properties
Accessible surface: 695.58	Positive charged surface: 429.245	Negative charged surface: 266.335	Volume: 376.25
Hydrophobic surface: 510.119	Hydrophilic surface: 185.461

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.