MMsINC Database Search


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MMsINC code: MMs00776370

Type: Ionized
Formula: C₁₃H₂₂NO+

SMILES:

O(C)c1ccc(cc1)C[NH+](CCCC)C

InChI:

InChI=1/C13H21NO/c1-4-5-10-14(2)11-12-6-8-13(15-3)9-7-12/h6-9H,4-5,10-11H2,1-3H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.3237 kcal/mol

Physical Properties
Molecular Weight: 208.325 g/mol	logS: -2.32652	SlogP: 1.7764	Reactive groups: 0

Topological Properties
Globularity: 0.056813	Sterimol/B1: 2.75936	Sterimol/B2: 3.42527	Sterimol/B3: 4.11197
Sterimol/B4: 4.53217	Sterimol/L: 17.0144

Surface and Volume Properties
Accessible surface: 483.618	Positive charged surface: 390.455	Negative charged surface: 93.1628	Volume: 242.875
Hydrophobic surface: 421.898	Hydrophilic surface: 61.72

Pharmacophoric Properties
Hydrogen bond donors: 0	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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Parent related molecule:

MMs00776369
CHEMBRIDGE-ZINC04680502