MMsINC Database Search


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MMsINC code: MMs02304369

Type: Neutral
Formula: C₁₈H₂₂N+

SMILES:

[n+]1(ccc(cc1)CCCCC)\C=C\c1ccccc1

InChI:

InChI=1/C18H22N/c1-2-3-5-8-18-12-15-19(16-13-18)14-11-17-9-6-4-7-10-17/h4,6-7,9-16H,2-3,5,8H2,1H3/q+1/b14-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.9287 kcal/mol

Physical Properties
Molecular Weight: 252.381 g/mol	logS: -4.57163	SlogP: 4.33467	Reactive groups: 0

Topological Properties
Globularity: 0.0327685	Sterimol/B1: 2.50338	Sterimol/B2: 3.39107	Sterimol/B3: 4.32589
Sterimol/B4: 4.66182	Sterimol/L: 19.3614

Surface and Volume Properties
Accessible surface: 558.451	Positive charged surface: 383.691	Negative charged surface: 174.76	Volume: 285
Hydrophobic surface: 484.831	Hydrophilic surface: 73.62

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.