MMsINC Database Search


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MMsINC code: MMs00483231

Type: Ionized
Formula: C₁₂H₂₆N₃O₂+

SMILES:

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

InChI:

InChI=1/C12H25N3O2/c1-7(2)5-9(13)12(17)15-10(11(14)16)6-8(3)4/h7-10H,5-6,13H2,1-4H3,(H2,14,16)(H,15,17)/p+1/t9-,10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.5933 kcal/mol

Physical Properties
Molecular Weight: 244.359 g/mol	logS: -2.82748	SlogP: -0.3408	Reactive groups: 0

Topological Properties
Globularity: 0.189224	Sterimol/B1: 2.51224	Sterimol/B2: 4.48094	Sterimol/B3: 4.88126
Sterimol/B4: 5.85343	Sterimol/L: 13.6361

Surface and Volume Properties
Accessible surface: 517.045	Positive charged surface: 375.255	Negative charged surface: 141.79	Volume: 262.875
Hydrophobic surface: 267.532	Hydrophilic surface: 249.513

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

MMs00483230
BACHEM-ZINC02508266