MMsINC Database Search


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MMsINC code: MMs00480408

Type: Neutral
Formula: C₁₁H₂₁N₃+2

SMILES:

[NH3+]C(CCCCC[NH3+])c1ncccc1

InChI:

InChI=1/C11H19N3/c12-8-4-1-2-6-10(13)11-7-3-5-9-14-11/h3,5,7,9-10H,1-2,4,6,8,12-13H2/p+2/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=23.2484 kcal/mol

Physical Properties
Molecular Weight: 195.31 g/mol	logS: -0.39424	SlogP: 0.2624	Reactive groups: 0

Topological Properties
Globularity: 0.054277	Sterimol/B1: 2.42079	Sterimol/B2: 2.8259	Sterimol/B3: 3.66092
Sterimol/B4: 5.72308	Sterimol/L: 15.7113

Surface and Volume Properties
Accessible surface: 468.322	Positive charged surface: 399.099	Negative charged surface: 69.2233	Volume: 219.875
Hydrophobic surface: 324.569	Hydrophilic surface: 143.753

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

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Ions/Tautomers related molecules

MMs00480410
AURORAFEINCHEMIE-ZINC06733584