MMsINC Database Search


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MMsINC code: MMs00417709

Type: Ionized
Formula: C₁₄H₂₈N₃O+

SMILES:

O=C(N1CCC(CC1)C)C(N1CC[NH+](CC1)C)C

InChI:

InChI=1/C14H27N3O/c1-12-4-6-17(7-5-12)14(18)13(2)16-10-8-15(3)9-11-16/h12-13H,4-11H2,1-3H3/p+1/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.3985 kcal/mol

Physical Properties
Molecular Weight: 254.398 g/mol	logS: -1.17393	SlogP: -0.5363	Reactive groups: 0

Topological Properties
Globularity: 0.0590389	Sterimol/B1: 3.26926	Sterimol/B2: 3.55675	Sterimol/B3: 4.03184
Sterimol/B4: 4.16613	Sterimol/L: 16.3717

Surface and Volume Properties
Accessible surface: 516.056	Positive charged surface: 448.832	Negative charged surface: 67.224	Volume: 280.875
Hydrophobic surface: 411.246	Hydrophilic surface: 104.81

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:

MMs00417708
ASINEX-ZINC04968650