MMsINC Database Search


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MMsINC code: MMs03294353

Type: Ionized
Formula: C₁₆H₃₆N+

SMILES:

[NH+](CC(CCCC)CC)(CCCC)CCCC

InChI:

InChI=1/C16H35N/c1-5-9-12-16(8-4)15-17(13-10-6-2)14-11-7-3/h16H,5-15H2,1-4H3/p+1/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=17.3692 kcal/mol

Physical Properties
Molecular Weight: 242.471 g/mol	logS: -4.34407	SlogP: 3.6879	Reactive groups: 0

Topological Properties
Globularity: 0.0845117	Sterimol/B1: 2.55189	Sterimol/B2: 4.1675	Sterimol/B3: 4.58623
Sterimol/B4: 7.55691	Sterimol/L: 15.7641

Surface and Volume Properties
Accessible surface: 587.55	Positive charged surface: 475.591	Negative charged surface: 111.959	Volume: 311.625
Hydrophobic surface: 487.729	Hydrophilic surface: 99.821

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:

MMs03294352
PUBCHEM-ZINC05515013