MMsINC Database Search


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MMsINC code: MMs00390009

Type: Neutral
Formula: C₂₁H₂₂N₂O₅

SMILES:

O1CCN(CC1)c1c2c3c(cc1)C(=O)N(CCCC(OC)=O)C(=O)c3ccc2

InChI:

InChI=1/C21H22N2O5/c1-27-18(24)6-3-9-23-20(25)15-5-2-4-14-17(22-10-12-28-13-11-22)8-7-16(19(14)15)21(23)26/h2,4-5,7-8H,3,6,9-13H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=130.688 kcal/mol

Physical Properties
Molecular Weight: 382.416 g/mol	logS: -4.52336	SlogP: 2.2256	Reactive groups: 1

Topological Properties
Globularity: 0.0640461	Sterimol/B1: 2.42001	Sterimol/B2: 2.71567	Sterimol/B3: 5.29374
Sterimol/B4: 6.68842	Sterimol/L: 19.8309

Surface and Volume Properties
Accessible surface: 636	Positive charged surface: 454.989	Negative charged surface: 170.84	Volume: 354.5
Hydrophobic surface: 509.336	Hydrophilic surface: 126.664

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.