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MMsINC code: MMs02406727

Type: Ionized
Formula: C₂₁H₃₉N₃O₂+2

SMILES:

O(CC([NH+](CC(=O)Nc1c(cccc1C)C)CC)C[NH+](CC)CC)CC

InChI:

InChI=1/C21H37N3O2/c1-7-23(8-2)14-19(16-26-10-4)24(9-3)15-20(25)22-21-17(5)12-11-13-18(21)6/h11-13,19H,7-10,14-16H2,1-6H3,(H,22,25)/p+2/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.62 kcal/mol

Physical Properties
Molecular Weight: 365.562 g/mol	logS: -3.10639	SlogP: 0.47654	Reactive groups: 0

Topological Properties
Globularity: 0.160856	Sterimol/B1: 2.28518	Sterimol/B2: 2.44079	Sterimol/B3: 6.69709
Sterimol/B4: 8.66691	Sterimol/L: 17.4636

Surface and Volume Properties
Accessible surface: 652.889	Positive charged surface: 486.064	Negative charged surface: 166.826	Volume: 410.75
Hydrophobic surface: 548.929	Hydrophilic surface: 103.96

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 2
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

search links for this molecule:

Parent related molecule:

MMs02406726
NCID-ZINC04792403