MMsINC Database Search


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MMsINC code: MMs01670199

Type: Neutral
Formula: C₂₁H₂₅N₃O₅

SMILES:

O(C(=O)c1ccccc1NCCO)CC(=O)NCC(=O)Nc1c(cccc1C)C

InChI:

InChI=1/C21H25N3O5/c1-14-6-5-7-15(2)20(14)24-18(26)12-23-19(27)13-29-21(28)16-8-3-4-9-17(16)22-10-11-25/h3-9,22,25H,10-13H2,1-2H3,(H,23,27)(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=134.829 kcal/mol

Physical Properties
Molecular Weight: 399.447 g/mol	logS: -3.85047	SlogP: 1.61934	Reactive groups: 0

Topological Properties
Globularity: 0.033293	Sterimol/B1: 2.36883	Sterimol/B2: 4.13741	Sterimol/B3: 6.28749
Sterimol/B4: 7.10607	Sterimol/L: 20.3353

Surface and Volume Properties
Accessible surface: 718.34	Positive charged surface: 478.52	Negative charged surface: 239.82	Volume: 379.75
Hydrophobic surface: 543.691	Hydrophilic surface: 174.649

Pharmacophoric Properties
Hydrogen bond donors: 4	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.