MMsINC Database Search


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MMsINC code: MMs03017010

Type: Ionized
Formula: C₁₁H₂₂N₃O₃+

SMILES:

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

InChI:

InChI=1/C11H21N3O3/c1-6(2)9(14-10(16)8(4)12)11(17)13-7(3)5-15/h5-9H,12H2,1-4H3,(H,13,17)(H,14,16)/p+1/t7-,8+,9+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.2579 kcal/mol

Physical Properties
Molecular Weight: 244.315 g/mol	logS: -1.02037	SlogP: -1.5388	Reactive groups: 1

Topological Properties
Globularity: 0.09927	Sterimol/B1: 2.54468	Sterimol/B2: 2.56944	Sterimol/B3: 4.38818
Sterimol/B4: 7.71253	Sterimol/L: 14.2099

Surface and Volume Properties
Accessible surface: 498.119	Positive charged surface: 359.059	Negative charged surface: 139.06	Volume: 249.875
Hydrophobic surface: 251.758	Hydrophilic surface: 246.361

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 1
Chiral centers: 3

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:

MMs03017009
PUBCHEM-ZINC03581275