MMsINC Database Search


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MMsINC code: MMs02643324

Type: Ionized
Formula: C₁₃H₂₁FN₂+2

SMILES:

Fc1ccc(cc1)C[NH+]1CCC[NH+](CC1)C

InChI:

InChI=1/C13H19FN2/c1-15-7-2-8-16(10-9-15)11-12-3-5-13(14)6-4-12/h3-6H,2,7-11H2,1H3/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.8916 kcal/mol

Physical Properties
Molecular Weight: 224.323 g/mol	logS: -1.75103	SlogP: -0.6046	Reactive groups: 0

Topological Properties
Globularity: 0.11546	Sterimol/B1: 2.47057	Sterimol/B2: 3.36481	Sterimol/B3: 3.81313
Sterimol/B4: 5.87082	Sterimol/L: 13.8838

Surface and Volume Properties
Accessible surface: 454.53	Positive charged surface: 350.023	Negative charged surface: 104.507	Volume: 240.625
Hydrophobic surface: 397.54	Hydrophilic surface: 56.99

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

MMs02643323
PUBCHEM-ZINC00236523