MMsINC Database Search


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MMsINC code: MMs02676558

Type: Neutral
Formula: C₁₃H₂₀NO+

SMILES:

OCC[N+]1(CCCC1)Cc1ccccc1

InChI:

InChI=1/C13H20NO/c15-11-10-14(8-4-5-9-14)12-13-6-2-1-3-7-13/h1-3,6-7,15H,4-5,8-12H2/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.0489 kcal/mol

Physical Properties
Molecular Weight: 206.309 g/mol	logS: -1.47579	SlogP: 2.0559	Reactive groups: 0

Topological Properties
Globularity: 0.152591	Sterimol/B1: 3.13473	Sterimol/B2: 3.44064	Sterimol/B3: 4.16213
Sterimol/B4: 5.18761	Sterimol/L: 11.953

Surface and Volume Properties
Accessible surface: 414.669	Positive charged surface: 309.783	Negative charged surface: 104.886	Volume: 220.625
Hydrophobic surface: 356.388	Hydrophilic surface: 58.281

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.