MMsINC Database Search


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MMsINC code: MMs03061521

Type: Ionized
Formula: C₁₀H₂₂N₂+2

SMILES:

[NH2+]1CCCC1C1CC[NH+](CC1)C

InChI:

InChI=1/C10H20N2/c1-12-7-4-9(5-8-12)10-3-2-6-11-10/h9-11H,2-8H2,1H3/p+2/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.6335 kcal/mol

Physical Properties
Molecular Weight: 170.3 g/mol	logS: -0.38768	SlogP: -1.3631	Reactive groups: 0

Topological Properties
Globularity: 0.0810089	Sterimol/B1: 2.82111	Sterimol/B2: 3.08473	Sterimol/B3: 3.63256
Sterimol/B4: 3.64796	Sterimol/L: 12.27

Surface and Volume Properties
Accessible surface: 396.271	Positive charged surface: 374.85	Negative charged surface: 21.4209	Volume: 200.625
Hydrophobic surface: 310.809	Hydrophilic surface: 85.462

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	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

search links for this molecule:

Parent related molecule:

MMs03061520
PUBCHEM-ZINC03732446