MMsINC Database Search


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MMsINC code: MMs01256044

Type: Neutral
Formula: C₂₂H₂₃N₃O₆

SMILES:

Oc1cc2c(cc1C(OCC(=O)C=1C(=O)N(C)C(=O)N(CC(C)C)C=1N)=O)cccc2

InChI:

InChI=1/C22H23N3O6/c1-12(2)10-25-19(23)18(20(28)24(3)22(25)30)17(27)11-31-21(29)15-8-13-6-4-5-7-14(13)9-16(15)26/h4-9,12,26H,10-11,23H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.048 kcal/mol

Physical Properties
Molecular Weight: 425.441 g/mol	logS: -5.01088	SlogP: 1.9916	Reactive groups: 1

Topological Properties
Globularity: 0.0199625	Sterimol/B1: 2.48032	Sterimol/B2: 4.18111	Sterimol/B3: 4.89802
Sterimol/B4: 6.1118	Sterimol/L: 19.8829

Surface and Volume Properties
Accessible surface: 676.453	Positive charged surface: 444.159	Negative charged surface: 223.56	Volume: 385
Hydrophobic surface: 450.733	Hydrophilic surface: 225.72

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.