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MMsINC code: MMs01654516

Type: Ionized
Formula: C₁₃H₂₆N₃O₂+

SMILES:

O=C(NC(=O)N)C([NH2+]C1CCCCC1C)C(C)C

InChI:

InChI=1/C13H25N3O2/c1-8(2)11(12(17)16-13(14)18)15-10-7-5-4-6-9(10)3/h8-11,15H,4-7H2,1-3H3,(H3,14,16,17,18)/p+1/t9-,10+,11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=3.58948 kcal/mol

Physical Properties
Molecular Weight: 256.37 g/mol	logS: -2.24384	SlogP: 0.348	Reactive groups: 0

Topological Properties
Globularity: 0.206436	Sterimol/B1: 2.22406	Sterimol/B2: 4.33265	Sterimol/B3: 5.12063
Sterimol/B4: 5.87714	Sterimol/L: 13.3668

Surface and Volume Properties
Accessible surface: 502.438	Positive charged surface: 367.017	Negative charged surface: 135.421	Volume: 269.75
Hydrophobic surface: 300.106	Hydrophilic surface: 202.332

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:

MMs01654515
ENAMINE-ZINC06085217