MMsINC Database Search


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MMsINC code: MMs02007608

Type: Neutral
Formula: C₂₁H₂₂N₂O₅

SMILES:

O1CCN(CC1)c1c2c3c(cc1)C(=O)N(CCOC(=O)CC)C(=O)c3ccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=130.694 kcal/mol

Physical Properties
Molecular Weight: 382.416 g/mol	logS: -4.6488	SlogP: 2.2256	Reactive groups: 1

Topological Properties
Globularity: 0.0934989	Sterimol/B1: 2.56872	Sterimol/B2: 2.74087	Sterimol/B3: 5.11699
Sterimol/B4: 8.58068	Sterimol/L: 16.7351

Surface and Volume Properties
Accessible surface: 627.055	Positive charged surface: 448.532	Negative charged surface: 169.645	Volume: 355.25
Hydrophobic surface: 497.418	Hydrophilic surface: 129.637

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.