MMsINC Database Search


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MMsINC code: MMs03063308

Type: Ionized
Formula: C₁₆H₂₇N₂+

SMILES:

[NH2+]1CCCCCC1c1ccc(N(CC)CC)cc1

InChI:

InChI=1/C16H26N2/c1-3-18(4-2)15-11-9-14(10-12-15)16-8-6-5-7-13-17-16/h9-12,16-17H,3-8,13H2,1-2H3/p+1/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.597 kcal/mol

Physical Properties
Molecular Weight: 247.406 g/mol	logS: -2.63874	SlogP: 2.8068	Reactive groups: 0

Topological Properties
Globularity: 0.0818428	Sterimol/B1: 2.33233	Sterimol/B2: 3.71185	Sterimol/B3: 4.20832
Sterimol/B4: 6.60362	Sterimol/L: 14.7009

Surface and Volume Properties
Accessible surface: 522.224	Positive charged surface: 411.634	Negative charged surface: 110.59	Volume: 285
Hydrophobic surface: 439.176	Hydrophilic surface: 83.048

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

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Parent related molecule:

MMs03063307
PUBCHEM-ZINC03735054