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MMsINC code: MMs02826087

Type: Ionized
Formula: C₁₃H₂₂NO+

SMILES:

O(CCCCC)c1ccc(cc1)C([NH3+])C

InChI:

InChI=1/C13H21NO/c1-3-4-5-10-15-13-8-6-12(7-9-13)11(2)14/h6-9,11H,3-5,10,14H2,1-2H3/p+1/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=25.1539 kcal/mol

Physical Properties
Molecular Weight: 208.325 g/mol	logS: -2.96242	SlogP: 2.654	Reactive groups: 0

Topological Properties
Globularity: 0.0345588	Sterimol/B1: 2.75275	Sterimol/B2: 3.12953	Sterimol/B3: 3.61012
Sterimol/B4: 5.07416	Sterimol/L: 17.0903

Surface and Volume Properties
Accessible surface: 502.717	Positive charged surface: 384.276	Negative charged surface: 118.441	Volume: 239.875
Hydrophobic surface: 394.595	Hydrophilic surface: 108.122

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

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs02826086
PUBCHEM-ZINC01851859