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MMsINC code: MMs03924820

Type: Ionized
Formula: C₁₂H₂₆N₃O₂+

SMILES:

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

InChI:

InChI=1/C12H25N3O2/c1-5-8(4)10(11(14)16)15-12(17)9(13)6-7(2)3/h7-10H,5-6,13H2,1-4H3,(H2,14,16)(H,15,17)/p+1/t8-,9+,10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.8738 kcal/mol

Physical Properties
Molecular Weight: 244.359 g/mol	logS: -2.51403	SlogP: -0.3408	Reactive groups: 0

Topological Properties
Globularity: 0.199332	Sterimol/B1: 2.33172	Sterimol/B2: 3.79426	Sterimol/B3: 4.47226
Sterimol/B4: 6.63189	Sterimol/L: 12.5395

Surface and Volume Properties
Accessible surface: 506.955	Positive charged surface: 376.167	Negative charged surface: 130.788	Volume: 264.75
Hydrophobic surface: 252.948	Hydrophilic surface: 254.007

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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:

MMs03924819
SIAL-ZINC04762018