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MMsINC code: MMs00563655

Type: Neutral
Formula: C₂₀H₂₇N₃O₅

SMILES:

Oc1ccc(N2CCN(CC2)C2CC(=O)N(CCCCCC(O)=O)C2=O)cc1

InChI:

InChI=1/C20H27N3O5/c24-16-7-5-15(6-8-16)21-10-12-22(13-11-21)17-14-18(25)23(20(17)28)9-3-1-2-4-19(26)27/h5-8,17,24H,1-4,9-14H2,(H,26,27)/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.451 kcal/mol

Physical Properties
Molecular Weight: 389.452 g/mol	logS: -1.96479	SlogP: 1.2867	Reactive groups: 0

Topological Properties
Globularity: 0.0504364	Sterimol/B1: 2.63013	Sterimol/B2: 3.46367	Sterimol/B3: 4.54109
Sterimol/B4: 6.87251	Sterimol/L: 22.5596

Surface and Volume Properties
Accessible surface: 674.129	Positive charged surface: 466.122	Negative charged surface: 208.007	Volume: 366
Hydrophobic surface: 446.215	Hydrophilic surface: 227.914

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs00563656
CHEMBLOCK-ZINC04623336