MMsINC Database Search


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MMsINC code: MMs01822579

Type: Neutral
Formula: C₂₁H₂₂N₂O₅

SMILES:

O(C)c1ccc(OC)cc1NC(=O)CCCCN1C(=O)c2c(cccc2)C1=O

InChI:

InChI=1/C21H22N2O5/c1-27-14-10-11-18(28-2)17(13-14)22-19(24)9-5-6-12-23-20(25)15-7-3-4-8-16(15)21(23)26/h3-4,7-8,10-11,13H,5-6,9,12H2,1-2H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.4146 kcal/mol

Physical Properties
Molecular Weight: 382.416 g/mol	logS: -4.31738	SlogP: 3.1088	Reactive groups: 0

Topological Properties
Globularity: 0.0257776	Sterimol/B1: 2.57127	Sterimol/B2: 3.90982	Sterimol/B3: 3.96865
Sterimol/B4: 9.16036	Sterimol/L: 20.4959

Surface and Volume Properties
Accessible surface: 680.265	Positive charged surface: 473.204	Negative charged surface: 207.061	Volume: 357.75
Hydrophobic surface: 547.745	Hydrophilic surface: 132.52

Pharmacophoric Properties
Hydrogen bond donors: 1	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.