MMsINC Database Search


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MMsINC code: MMs02313793

Type: Neutral
Formula: C₁₅H₂₀N+

SMILES:

[n+]1(cc2c(cccc2)cc1)CCCCCC

InChI:

InChI=1/C15H20N/c1-2-3-4-7-11-16-12-10-14-8-5-6-9-15(14)13-16/h5-6,8-10,12-13H,2-4,7,11H2,1H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.3407 kcal/mol

Physical Properties
Molecular Weight: 214.332 g/mol	logS: -3.94888	SlogP: 3.974	Reactive groups: 0

Topological Properties
Globularity: 0.053814	Sterimol/B1: 2.27013	Sterimol/B2: 3.57549	Sterimol/B3: 4.5444
Sterimol/B4: 4.78116	Sterimol/L: 16.7381

Surface and Volume Properties
Accessible surface: 488.678	Positive charged surface: 348.265	Negative charged surface: 130.056	Volume: 244.125
Hydrophobic surface: 433.927	Hydrophilic surface: 54.751

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

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.