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MMsINC code: MMs02258928

Type: Ionized
Formula: C₁₁H₂₃N₄O₃+

SMILES:

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

InChI:

InChI=1/C11H22N4O3/c1-6(2)4-8(12)11(18)14-5-9(16)15-7(3)10(13)17/h6-8H,4-5,12H2,1-3H3,(H2,13,17)(H,14,18)(H,15,16)/p+1/t7-,8+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.0227 kcal/mol

Physical Properties
Molecular Weight: 259.33 g/mol	logS: -1.76784	SlogP: -2.2508	Reactive groups: 0

Topological Properties
Globularity: 0.0645458	Sterimol/B1: 2.27078	Sterimol/B2: 2.53189	Sterimol/B3: 4.75304
Sterimol/B4: 6.57276	Sterimol/L: 15.9558

Surface and Volume Properties
Accessible surface: 536.822	Positive charged surface: 390.882	Negative charged surface: 145.94	Volume: 261.875
Hydrophobic surface: 235.697	Hydrophilic surface: 301.125

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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:

MMs02258927
NCID-ZINC01607106