MMsINC Database Search


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MMsINC code: MMs02520976

Type: Ionized
Formula: C₁₃H₂₇N₃O+2

SMILES:

O=C(N1CCC([NH+]2CC[NH+](CC2)CC)CC1)C

InChI:

InChI=1/C13H25N3O/c1-3-14-8-10-16(11-9-14)13-4-6-15(7-5-13)12(2)17/h13H,3-11H2,1-2H3/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.97 kcal/mol

Physical Properties
Molecular Weight: 241.379 g/mol	logS: -0.43991	SlogP: -2.1994	Reactive groups: 0

Topological Properties
Globularity: 0.103597	Sterimol/B1: 2.40239	Sterimol/B2: 3.29778	Sterimol/B3: 3.63032
Sterimol/B4: 5.20912	Sterimol/L: 15.507

Surface and Volume Properties
Accessible surface: 496.042	Positive charged surface: 412.842	Negative charged surface: 83.2005	Volume: 265.875
Hydrophobic surface: 389.047	Hydrophilic surface: 106.995

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

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:

MMs02520975
NIH-ZINC00276856