MMsINC Database Search


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MMsINC code: MMs00417547

Type: Ionized
Formula: C₁₆H₂₄FN₂O+

SMILES:

Fc1ccc(cc1)CCNC(=O)C[NH+]1CCCCCC1

InChI:

InChI=1/C16H23FN2O/c17-15-7-5-14(6-8-15)9-10-18-16(20)13-19-11-3-1-2-4-12-19/h5-8H,1-4,9-13H2,(H,18,20)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.0597 kcal/mol

Physical Properties
Molecular Weight: 279.379 g/mol	logS: -2.71688	SlogP: 0.94327	Reactive groups: 0

Topological Properties
Globularity: 0.048458	Sterimol/B1: 2.67531	Sterimol/B2: 2.97286	Sterimol/B3: 3.98479
Sterimol/B4: 5.05392	Sterimol/L: 17.7154

Surface and Volume Properties
Accessible surface: 554.093	Positive charged surface: 398.555	Negative charged surface: 155.538	Volume: 289.125
Hydrophobic surface: 495.43	Hydrophilic surface: 58.663

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs00417546
ASINEX-ZINC04968565