MMsINC Database Search


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MMsINC code: MMs00484601

Type: Ionized
Formula: C₁₁H₂₂N₃O₃+

SMILES:

O=C([O-])C1N(CCC1)C(=O)C([NH3+])CCCC[NH3+]

InChI:

InChI=1/C11H21N3O3/c12-6-2-1-4-8(13)10(15)14-7-3-5-9(14)11(16)17/h8-9H,1-7,12-13H2,(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)=46.3177 kcal/mol

Physical Properties
Molecular Weight: 244.315 g/mol	logS: -0.40504	SlogP: -3.25	Reactive groups: 0

Topological Properties
Globularity: 0.137014	Sterimol/B1: 2.16934	Sterimol/B2: 2.84537	Sterimol/B3: 6.12982
Sterimol/B4: 6.24078	Sterimol/L: 13.8491

Surface and Volume Properties
Accessible surface: 486.725	Positive charged surface: 386.275	Negative charged surface: 100.451	Volume: 243.5
Hydrophobic surface: 250.129	Hydrophilic surface: 236.596

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs00484600
BACHEM-ZINC03791059