MMsINC Database Search


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MMsINC code: MMs01197156

Type: Neutral
Formula: C₂₂H₂₈N₂O₅

SMILES:

O(CC(=O)N(CC(=O)c1c(C)c(n(CC)c1C)C(OC)=O)CC)c1ccccc1

InChI:

InChI=1/C22H28N2O5/c1-6-23(19(26)14-29-17-11-9-8-10-12-17)13-18(25)20-15(3)21(22(27)28-5)24(7-2)16(20)4/h8-12H,6-7,13-14H2,1-5H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.169 kcal/mol

Physical Properties
Molecular Weight: 400.475 g/mol	logS: -3.60125	SlogP: 3.28804	Reactive groups: 0

Topological Properties
Globularity: 0.0327124	Sterimol/B1: 2.10379	Sterimol/B2: 4.06094	Sterimol/B3: 5.18313
Sterimol/B4: 6.07429	Sterimol/L: 21.1056

Surface and Volume Properties
Accessible surface: 704.757	Positive charged surface: 462.705	Negative charged surface: 242.052	Volume: 400.75
Hydrophobic surface: 568.358	Hydrophilic surface: 136.399

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.