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MMsINC code: MMs02389844

Type: Ionized
Formula: C₁₉H₄₅N₃O₅+2

SMILES:

OC(CN(CC[NH+](CC(O)C)CC(O)C)CC[NH+](CC(O)C)CC(O)C)C

InChI:

InChI=1/C19H43N3O5/c1-15(23)10-20(6-8-21(11-16(2)24)12-17(3)25)7-9-22(13-18(4)26)14-19(5)27/h15-19,23-27H,6-14H2,1-5H3/p+2/t15-,16-,17-,18-,19+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.369 kcal/mol

Physical Properties
Molecular Weight: 395.585 g/mol	logS: 0.14122	SlogP: -4.0378	Reactive groups: 0

Topological Properties
Globularity: 0.137746	Sterimol/B1: 1.97294	Sterimol/B2: 4.7325	Sterimol/B3: 5.10457
Sterimol/B4: 8.25488	Sterimol/L: 17.2423

Surface and Volume Properties
Accessible surface: 724.176	Positive charged surface: 578.744	Negative charged surface: 145.432	Volume: 427.875
Hydrophobic surface: 441.283	Hydrophilic surface: 282.893

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 2
Chiral centers: 5

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 0

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Parent related molecule:

MMs02389843
NCID-ZINC04529360