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MMsINC code: MMs03181965

Type: Ionized
Formula: C₁₅H₂₆NO+

SMILES:

OC(CC[NH+](CC)CC)(CC)c1ccccc1

InChI:

InChI=1/C15H25NO/c1-4-15(17,12-13-16(5-2)6-3)14-10-8-7-9-11-14/h7-11,17H,4-6,12-13H2,1-3H3/p+1/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.96 kcal/mol

Physical Properties
Molecular Weight: 236.379 g/mol	logS: -2.41457	SlogP: 1.9105	Reactive groups: 0

Topological Properties
Globularity: 0.201019	Sterimol/B1: 2.23146	Sterimol/B2: 2.44096	Sterimol/B3: 5.81097
Sterimol/B4: 7.14142	Sterimol/L: 13.1761

Surface and Volume Properties
Accessible surface: 511.569	Positive charged surface: 367.827	Negative charged surface: 143.742	Volume: 276.5
Hydrophobic surface: 410.982	Hydrophilic surface: 100.587

Pharmacophoric Properties
Hydrogen bond donors: 1	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

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Parent related molecule:

MMs03181964
PUBCHEM-ZINC04891304