MMsINC Database Search


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MMsINC code: MMs03927510

Type: Ionized
Formula: C₁₁H₂₄N₃O₃+

SMILES:

O=C(NC(CCCC[NH3+])C(=O)[O-])C([NH3+])C(C)C

InChI:

InChI=1/C11H23N3O3/c1-7(2)9(13)10(15)14-8(11(16)17)5-3-4-6-12/h7-9H,3-6,12-13H2,1-2H3,(H,14,15)(H,16,17)/p+1/t8-,9+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.2479 kcal/mol

Physical Properties
Molecular Weight: 246.331 g/mol	logS: -0.6894	SlogP: -3.1002	Reactive groups: 0

Topological Properties
Globularity: 0.0896472	Sterimol/B1: 2.42198	Sterimol/B2: 3.51036	Sterimol/B3: 4.95388
Sterimol/B4: 5.87126	Sterimol/L: 15.1132

Surface and Volume Properties
Accessible surface: 511.698	Positive charged surface: 386.351	Negative charged surface: 125.347	Volume: 254.625
Hydrophobic surface: 229.922	Hydrophilic surface: 281.776

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

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:

MMs03927509
SIAL-ZINC05274095