MMsINC Database Search


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MMsINC code: MMs00417645

Type: Ionized
Formula: C₁₃H₂₆N₃O+

SMILES:

O=C(N1CCCCC1C)CN1CC[NH+](CC1)C

InChI:

InChI=1/C13H25N3O/c1-12-5-3-4-6-16(12)13(17)11-15-9-7-14(2)8-10-15/h12H,3-11H2,1-2H3/p+1/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.9696 kcal/mol

Physical Properties
Molecular Weight: 240.371 g/mol	logS: -0.65871	SlogP: -0.7823	Reactive groups: 0

Topological Properties
Globularity: 0.0565826	Sterimol/B1: 2.11514	Sterimol/B2: 3.10236	Sterimol/B3: 3.53235
Sterimol/B4: 6.76059	Sterimol/L: 14.929

Surface and Volume Properties
Accessible surface: 496.393	Positive charged surface: 443.304	Negative charged surface: 53.089	Volume: 264.5
Hydrophobic surface: 413.116	Hydrophilic surface: 83.277

Pharmacophoric Properties
Hydrogen bond donors: 0	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

search links for this molecule:

Parent related molecule:

MMs00417644
ASINEX-ZINC04968616