MMsINC Database Search


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MMsINC code: MMs03028379

Type: Ionized
Formula: C₁₆H₂₈N+

SMILES:

[NH2+](C(Cc1ccc(cc1)CCCCCC)C)C

InChI:

InChI=1/C16H27N/c1-4-5-6-7-8-15-9-11-16(12-10-15)13-14(2)17-3/h9-12,14,17H,4-8,13H2,1-3H3/p+1/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.29 kcal/mol

Physical Properties
Molecular Weight: 234.407 g/mol	logS: -4.53969	SlogP: 2.93354	Reactive groups: 0

Topological Properties
Globularity: 0.0426809	Sterimol/B1: 3.1464	Sterimol/B2: 3.6304	Sterimol/B3: 3.79446
Sterimol/B4: 4.97895	Sterimol/L: 18.5818

Surface and Volume Properties
Accessible surface: 564.071	Positive charged surface: 444.184	Negative charged surface: 119.887	Volume: 285.375
Hydrophobic surface: 483.648	Hydrophilic surface: 80.423

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:

MMs03028378
PUBCHEM-ZINC03632917