MMsINC Database Search


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MMsINC code: MMs01570932

Type: Neutral
Formula: C₂₂H₂₆N₂O₅

SMILES:

O(C(=O)c1c2c(nc(CC)c1C)cccc2)CC(=O)N1CCC(CC1)C(OC)=O

InChI:

InChI=1/C22H26N2O5/c1-4-17-14(2)20(16-7-5-6-8-18(16)23-17)22(27)29-13-19(25)24-11-9-15(10-12-24)21(26)28-3/h5-8,15H,4,9-13H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.1519 kcal/mol

Physical Properties
Molecular Weight: 398.459 g/mol	logS: -3.81439	SlogP: 2.67399	Reactive groups: 0

Topological Properties
Globularity: 0.0501095	Sterimol/B1: 2.29459	Sterimol/B2: 2.91657	Sterimol/B3: 5.00343
Sterimol/B4: 8.82029	Sterimol/L: 19.6344

Surface and Volume Properties
Accessible surface: 701.191	Positive charged surface: 472.849	Negative charged surface: 222.142	Volume: 380.5
Hydrophobic surface: 565.631	Hydrophilic surface: 135.56

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.