MMsINC Database Search


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MMsINC code: MMs02863558

Type: Ionized
Formula: C₁₆H₃₀N₂+2

SMILES:

[NH+](CCCC([NH2+]Cc1ccccc1)C)(CC)CC

InChI:

InChI=1/C16H28N2/c1-4-18(5-2)13-9-10-15(3)17-14-16-11-7-6-8-12-16/h6-8,11-12,15,17H,4-5,9-10,13-14H2,1-3H3/p+2/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.1795 kcal/mol

Physical Properties
Molecular Weight: 250.43 g/mol	logS: -2.35966	SlogP: 1.1098	Reactive groups: 0

Topological Properties
Globularity: 0.127584	Sterimol/B1: 2.20036	Sterimol/B2: 3.35065	Sterimol/B3: 6.49882
Sterimol/B4: 7.62522	Sterimol/L: 14.6535

Surface and Volume Properties
Accessible surface: 578.068	Positive charged surface: 428.434	Negative charged surface: 149.634	Volume: 301.25
Hydrophobic surface: 486.095	Hydrophilic surface: 91.973

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:

MMs02863557
PUBCHEM-ZINC02042456