MMsINC Database Search


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MMsINC code: MMs01537396

Type: Neutral
Formula: C₂₂H₂₆N₂O₅

SMILES:

O(C(=O)c1ccccc1NCCCC)CC(=O)NCc1ccc(cc1)C(OC)=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.0804 kcal/mol

Physical Properties
Molecular Weight: 398.459 g/mol	logS: -4.92947	SlogP: 3.4248	Reactive groups: 0

Topological Properties
Globularity: 0.0196525	Sterimol/B1: 1.98972	Sterimol/B2: 3.65039	Sterimol/B3: 3.74593
Sterimol/B4: 11.1187	Sterimol/L: 21.9539

Surface and Volume Properties
Accessible surface: 754.845	Positive charged surface: 519.95	Negative charged surface: 234.895	Volume: 390
Hydrophobic surface: 596.725	Hydrophilic surface: 158.12

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.