MMsINC Database Search


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MMsINC code: MMs00438239

Type: Ionized
Formula: C₁₂H₁₆FN₂O+

SMILES:

Fc1ccccc1NC(=O)C[NH+]1CCCC1

InChI:

InChI=1/C12H15FN2O/c13-10-5-1-2-6-11(10)14-12(16)9-15-7-3-4-8-15/h1-2,5-6H,3-4,7-9H2,(H,14,16)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.6957 kcal/mol

Physical Properties
Molecular Weight: 223.271 g/mol	logS: -2.30783	SlogP: 0.4429	Reactive groups: 0

Topological Properties
Globularity: 0.0539355	Sterimol/B1: 2.49686	Sterimol/B2: 3.0422	Sterimol/B3: 3.60528
Sterimol/B4: 5.32173	Sterimol/L: 14.9681

Surface and Volume Properties
Accessible surface: 446.657	Positive charged surface: 310.068	Negative charged surface: 136.589	Volume: 220
Hydrophobic surface: 384.468	Hydrophilic surface: 62.189

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:

MMs00438238
ASINEX-ZINC05022685