MMsINC Database Search


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MMsINC code: MMs00644085

Type: Ionized
Formula: C₁₅H₂₄NO+

SMILES:

O1C(C[NH+](CC1C)CCCc1ccccc1)C

InChI:

InChI=1/C15H23NO/c1-13-11-16(12-14(2)17-13)10-6-9-15-7-4-3-5-8-15/h3-5,7-8,13-14H,6,9-12H2,1-2H3/p+1/t13-,14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.928 kcal/mol

Physical Properties
Molecular Weight: 234.363 g/mol	logS: -2.44108	SlogP: 1.31127	Reactive groups: 0

Topological Properties
Globularity: 0.0905429	Sterimol/B1: 2.58987	Sterimol/B2: 3.56273	Sterimol/B3: 3.97637
Sterimol/B4: 5.82509	Sterimol/L: 15.8387

Surface and Volume Properties
Accessible surface: 517.752	Positive charged surface: 375.844	Negative charged surface: 141.908	Volume: 264.875
Hydrophobic surface: 449.328	Hydrophilic surface: 68.424

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 1
Chiral centers: 2

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:

MMs00644084
CHEMBRIDGE-ZINC00757516