MMsINC Database Search


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MMsINC code: MMs02389840

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)=103.577 kcal/mol

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

Topological Properties
Globularity: 0.123346	Sterimol/B1: 1.9834	Sterimol/B2: 4.22899	Sterimol/B3: 5.08089
Sterimol/B4: 8.505	Sterimol/L: 17.1012

Surface and Volume Properties
Accessible surface: 720.956	Positive charged surface: 574.039	Negative charged surface: 146.917	Volume: 427
Hydrophobic surface: 436.904	Hydrophilic surface: 284.052

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

search links for this molecule:

Parent related molecule:

MMs02389839
NCID-ZINC04529358