MMsINC Database Search


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MMsINC code: MMs03927508

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+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=7.91984 kcal/mol

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

Topological Properties
Globularity: 0.0432645	Sterimol/B1: 2.57102	Sterimol/B2: 3.84611	Sterimol/B3: 3.90244
Sterimol/B4: 6.37594	Sterimol/L: 15.5878

Surface and Volume Properties
Accessible surface: 503.96	Positive charged surface: 390.524	Negative charged surface: 113.435	Volume: 251.5
Hydrophobic surface: 245.349	Hydrophilic surface: 258.611

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:

MMs03927507
SIAL-ZINC05274094