MMsINC Database Search


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MMsINC code: MMs00827190

Type: Ionized
Formula: C₁₃H₂₄N₃O₂+

SMILES:

O=C1N(CCC)C(=O)CC1N1CC[NH+](CC1)CC

InChI:

InChI=1/C13H23N3O2/c1-3-5-16-12(17)10-11(13(16)18)15-8-6-14(4-2)7-9-15/h11H,3-10H2,1-2H3/p+1/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.2602 kcal/mol

Physical Properties
Molecular Weight: 254.354 g/mol	logS: -0.85161	SlogP: -1.2557	Reactive groups: 0

Topological Properties
Globularity: 0.048564	Sterimol/B1: 2.90587	Sterimol/B2: 3.12556	Sterimol/B3: 3.34559
Sterimol/B4: 5.30222	Sterimol/L: 16.971

Surface and Volume Properties
Accessible surface: 509.059	Positive charged surface: 399.276	Negative charged surface: 109.783	Volume: 264
Hydrophobic surface: 371.332	Hydrophilic surface: 137.727

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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

search links for this molecule:

Parent related molecule:

MMs00827189
CHEMBRIDGE-ZINC05016286