MMsINC Database Search


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MMsINC code: MMs01705157

Type: Neutral
Formula: C₂₁H₂₄N₂O₅

SMILES:

o1cccc1C(=O)Nc1ccc(cc1)C(OCC(=O)N1CC(CC(C1)C)C)=O

InChI:

InChI=1/C21H24N2O5/c1-14-10-15(2)12-23(11-14)19(24)13-28-21(26)16-5-7-17(8-6-16)22-20(25)18-4-3-9-27-18/h3-9,14-15H,10-13H2,1-2H3,(H,22,25)/t14-,15+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.411 kcal/mol

Physical Properties
Molecular Weight: 384.432 g/mol	logS: -4.71244	SlogP: 3.1932	Reactive groups: 0

Topological Properties
Globularity: 0.0129559	Sterimol/B1: 2.258	Sterimol/B2: 2.50156	Sterimol/B3: 3.7003
Sterimol/B4: 7.39031	Sterimol/L: 22.4215

Surface and Volume Properties
Accessible surface: 681.436	Positive charged surface: 429.221	Negative charged surface: 252.215	Volume: 365.375
Hydrophobic surface: 515.534	Hydrophilic surface: 165.902

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.