MMsINC Database Search


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MMsINC code: MMs03956806

Type: Ionized
Formula: C₁₃H₂₆N₃O₂+

SMILES:

O=C(NCC1[NH+](CCC1)CC)C(=O)NCC(C)C

InChI:

InChI=1/C13H25N3O2/c1-4-16-7-5-6-11(16)9-15-13(18)12(17)14-8-10(2)3/h10-11H,4-9H2,1-3H3,(H,14,17)(H,15,18)/p+1/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.5984 kcal/mol

Physical Properties
Molecular Weight: 256.37 g/mol	logS: -1.41952	SlogP: -1.058	Reactive groups: 0

Topological Properties
Globularity: 0.046362	Sterimol/B1: 2.66884	Sterimol/B2: 3.12982	Sterimol/B3: 3.42
Sterimol/B4: 5.4099	Sterimol/L: 16.7186

Surface and Volume Properties
Accessible surface: 534.349	Positive charged surface: 420.635	Negative charged surface: 113.714	Volume: 273.125
Hydrophobic surface: 368.641	Hydrophilic surface: 165.708

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

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Parent related molecule:

MMs03956805
VITASM-ZINC04689047