MMsINC Database Search


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MMsINC code: MMs03063265

Type: Neutral
Formula: C₁₆H₂₅N

SMILES:

N1CCCCCC1CCCCc1ccccc1

InChI:

InChI=1/C16H25N/c1-3-9-15(10-4-1)11-6-7-13-16-12-5-2-8-14-17-16/h1,3-4,9-10,16-17H,2,5-8,11-14H2/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.4895 kcal/mol

Physical Properties
Molecular Weight: 231.383 g/mol	logS: -3.37498	SlogP: 3.93157	Reactive groups: 0

Topological Properties
Globularity: 0.0580438	Sterimol/B1: 3.10772	Sterimol/B2: 3.53881	Sterimol/B3: 3.72737
Sterimol/B4: 4.36076	Sterimol/L: 16.8632

Surface and Volume Properties
Accessible surface: 513.086	Positive charged surface: 374.916	Negative charged surface: 138.17	Volume: 266.625
Hydrophobic surface: 499.185	Hydrophilic surface: 13.901

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
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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Ions/Tautomers related molecules

MMs03063266
PUBCHEM-ZINC03734982