MMsINC Database Search


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MMsINC code: MMs01293245

Type: Neutral
Formula: C₁₅H₁₈N+

SMILES:

[n+]1(c2c(c3CCCCc3c1)cccc2)CC

InChI:

InChI=1/C15H18N/c1-2-16-11-12-7-3-4-8-13(12)14-9-5-6-10-15(14)16/h5-6,9-11H,2-4,7-8H2,1H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.483 kcal/mol

Physical Properties
Molecular Weight: 212.316 g/mol	logS: -3.73304	SlogP: 3.29234	Reactive groups: 0

Topological Properties
Globularity: 0.0688445	Sterimol/B1: 2.18681	Sterimol/B2: 2.20127	Sterimol/B3: 3.61354
Sterimol/B4: 7.68655	Sterimol/L: 11.5614

Surface and Volume Properties
Accessible surface: 433.72	Positive charged surface: 309.225	Negative charged surface: 118.528	Volume: 229.25
Hydrophobic surface: 385.731	Hydrophilic surface: 47.989

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.