MMsINC Database Search


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MMsINC code: MMs00418367

Type: Ionized
Formula: C₁₂H₂₆N₃O+

SMILES:

O=C(N1CCCC1)CNCC[NH+](CC)CC

InChI:

InChI=1/C12H25N3O/c1-3-14(4-2)10-7-13-11-12(16)15-8-5-6-9-15/h13H,3-11H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.7031 kcal/mol

Physical Properties
Molecular Weight: 228.36 g/mol	logS: -0.50436	SlogP: -0.8769	Reactive groups: 0

Topological Properties
Globularity: 0.0664881	Sterimol/B1: 2.52597	Sterimol/B2: 2.7278	Sterimol/B3: 4.70044
Sterimol/B4: 6.38126	Sterimol/L: 15.8733

Surface and Volume Properties
Accessible surface: 520.609	Positive charged surface: 430.108	Negative charged surface: 90.5011	Volume: 255.625
Hydrophobic surface: 410.184	Hydrophilic surface: 110.425

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

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Parent related molecule:

MMs00418366
ASINEX-ZINC04969351