MMsINC Database Search


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MMsINC code: MMs02426484

Type: Neutral
Formula: C₁₆H₂₄N+

SMILES:

[N+]12(CCCC1(CCCC2)Cc1ccccc1)C

InChI:

InChI=1/C16H24N/c1-17-12-6-5-10-16(17,11-7-13-17)14-15-8-3-2-4-9-15/h2-4,8-9H,5-7,10-14H2,1H3/q+1/t16-,17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.384 kcal/mol

Physical Properties
Molecular Weight: 230.375 g/mol	logS: -2.49395	SlogP: 3.39217	Reactive groups: 0

Topological Properties
Globularity: 0.176161	Sterimol/B1: 2.50663	Sterimol/B2: 4.40116	Sterimol/B3: 4.50302
Sterimol/B4: 4.9017	Sterimol/L: 12.3187

Surface and Volume Properties
Accessible surface: 436.23	Positive charged surface: 312.895	Negative charged surface: 123.335	Volume: 253.5
Hydrophobic surface: 408.781	Hydrophilic surface: 27.449

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 1
Chiral centers: 2

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: no related molecules available.