MMsINC Database Search


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MMsINC code: MMs02243462

Type: Neutral
Formula: C₁₆H₂₇N

SMILES:

n1ccccc1C(CCCCC)CCCCC

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.6774 kcal/mol

Physical Properties
Molecular Weight: 233.399 g/mol	logS: -4.96543	SlogP: 5.3258	Reactive groups: 0

Topological Properties
Globularity: 0.0623111	Sterimol/B1: 2.57989	Sterimol/B2: 3.26901	Sterimol/B3: 3.53782
Sterimol/B4: 7.54361	Sterimol/L: 17.2234

Surface and Volume Properties
Accessible surface: 548.276	Positive charged surface: 426.309	Negative charged surface: 121.968	Volume: 279.5
Hydrophobic surface: 495.623	Hydrophilic surface: 52.653

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.