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MMsINC code: MMs00295078

Type: Neutral
Formula: C₂₀H₂₇N₃O₅

SMILES:

O(C)c1cc2c(NC(=O)C(C(=O)NCCCN3CCCCC3)=C2O)cc1OC

InChI:

InChI=1/C20H27N3O5/c1-27-15-11-13-14(12-16(15)28-2)22-20(26)17(18(13)24)19(25)21-7-6-10-23-8-4-3-5-9-23/h11-12H,3-10H2,1-2H3,(H,21,25)(H2,22,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.7802 kcal/mol

Physical Properties
Molecular Weight: 389.452 g/mol	logS: -3.026	SlogP: 1.9172	Reactive groups: 0

Topological Properties
Globularity: 0.0569269	Sterimol/B1: 2.32625	Sterimol/B2: 4.27196	Sterimol/B3: 4.70518
Sterimol/B4: 8.7481	Sterimol/L: 20.6427

Surface and Volume Properties
Accessible surface: 690.416	Positive charged surface: 545.778	Negative charged surface: 144.638	Volume: 368.5
Hydrophobic surface: 527.957	Hydrophilic surface: 162.459

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 6	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

MMs00295079
ASINEX-ZINC03984882