MMsINC Database Search


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MMsINC code: MMs03687303

Type: Neutral
Formula: C₂₁H₂₂N₂O₅

SMILES:

O=C1N(CCC1)c1ccc(cc1)C(OCC(=O)c1[nH]c(C)c(C(=O)C)c1C)=O

InChI:

InChI=1/C21H22N2O5/c1-12-19(14(3)24)13(2)22-20(12)17(25)11-28-21(27)15-6-8-16(9-7-15)23-10-4-5-18(23)26/h6-9,22H,4-5,10-11H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.3635 kcal/mol

Physical Properties
Molecular Weight: 382.416 g/mol	logS: -3.57676	SlogP: 3.00064	Reactive groups: 0

Topological Properties
Globularity: 0.011203	Sterimol/B1: 1.99229	Sterimol/B2: 2.81254	Sterimol/B3: 3.58809
Sterimol/B4: 6.97784	Sterimol/L: 21.4243

Surface and Volume Properties
Accessible surface: 667.368	Positive charged surface: 405.735	Negative charged surface: 261.633	Volume: 359.625
Hydrophobic surface: 504.519	Hydrophilic surface: 162.849

Pharmacophoric Properties
Hydrogen bond donors: 1	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.