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MMsINC code: MMs01157060

Type: Ionized
Formula: C₂₁H₃₆N₃O₄+

SMILES:

o1c(C)c(cc1C)C(=O)N(CCC(=O)NCC[NH+]1CCCCC1)CCCOC

InChI:

InChI=1/C21H35N3O4/c1-17-16-19(18(2)28-17)21(26)24(12-7-15-27-3)13-8-20(25)22-9-14-23-10-5-4-6-11-23/h16H,4-15H2,1-3H3,(H,22,25)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.7389 kcal/mol

Physical Properties
Molecular Weight: 394.536 g/mol	logS: -2.677	SlogP: 0.95024	Reactive groups: 0

Topological Properties
Globularity: 0.0692749	Sterimol/B1: 2.52691	Sterimol/B2: 2.5781	Sterimol/B3: 6.25131
Sterimol/B4: 9.02852	Sterimol/L: 20.6155

Surface and Volume Properties
Accessible surface: 728.816	Positive charged surface: 568.725	Negative charged surface: 160.091	Volume: 411.625
Hydrophobic surface: 632.657	Hydrophilic surface: 96.159

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

search links for this molecule:

Parent related molecule:

MMs01157059
COMGENEX-ZINC04752279