MMsINC Database Search


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MMsINC code: MMs02844167

Type: Ionized
Formula: C₁₂H₂₀FN₂O+

SMILES:

Fc1cc(ccc1N)C(O)C[NH2+]C(C)(C)C

InChI:

InChI=1/C12H19FN2O/c1-12(2,3)15-7-11(16)8-4-5-10(14)9(13)6-8/h4-6,11,15-16H,7,14H2,1-3H3/p+1/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.4393 kcal/mol

Physical Properties
Molecular Weight: 227.303 g/mol	logS: -1.89594	SlogP: 0.8987	Reactive groups: 0

Topological Properties
Globularity: 0.104017	Sterimol/B1: 2.31056	Sterimol/B2: 3.64767	Sterimol/B3: 4.11552
Sterimol/B4: 5.66231	Sterimol/L: 14.3897

Surface and Volume Properties
Accessible surface: 465.882	Positive charged surface: 326.766	Negative charged surface: 139.116	Volume: 233.5
Hydrophobic surface: 308.54	Hydrophilic surface: 157.342

Pharmacophoric Properties
Hydrogen bond donors: 2	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:

MMs02844166
PUBCHEM-ZINC02002316