MMsINC Database Search


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MMsINC code: MMs02321393

Type: Neutral
Formula: C₁₃H₁₉NO

SMILES:

[O-][N+]1(CCCCC1)CCc1ccccc1

InChI:

InChI=1/C13H19NO/c15-14(10-5-2-6-11-14)12-9-13-7-3-1-4-8-13/h1,3-4,7-8H,2,5-6,9-12H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.9629 kcal/mol

Physical Properties
Molecular Weight: 205.301 g/mol	logS: -2.40524	SlogP: 2.72757	Reactive groups: 0

Topological Properties
Globularity: 0.0844122	Sterimol/B1: 2.97141	Sterimol/B2: 3.511	Sterimol/B3: 3.52857
Sterimol/B4: 3.62876	Sterimol/L: 14.1745

Surface and Volume Properties
Accessible surface: 435.554	Positive charged surface: 297.865	Negative charged surface: 137.689	Volume: 222.875
Hydrophobic surface: 416.631	Hydrophilic surface: 18.923

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