MMsINC Database Search


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MMsINC code: MMs00427741

Type: Ionized
Formula: C₁₆H₂₂FN₂O₂+

SMILES:

Fc1ccccc1-c1oc(cc1)C[NH2+]CCNCC(O)C

InChI:

InChI=1/C16H21FN2O2/c1-12(20)10-18-8-9-19-11-13-6-7-16(21-13)14-4-2-3-5-15(14)17/h2-7,12,18-20H,8-11H2,1H3/p+1/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.1081 kcal/mol

Physical Properties
Molecular Weight: 293.362 g/mol	logS: -3.43433	SlogP: 1.3859	Reactive groups: 0

Topological Properties
Globularity: 0.0348049	Sterimol/B1: 2.5603	Sterimol/B2: 3.69223	Sterimol/B3: 3.83593
Sterimol/B4: 7.23078	Sterimol/L: 18.0039

Surface and Volume Properties
Accessible surface: 593.347	Positive charged surface: 406.813	Negative charged surface: 186.534	Volume: 296
Hydrophobic surface: 485.678	Hydrophilic surface: 107.669

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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

search links for this molecule:

Parent related molecule:

MMs00427740
ASINEX-ZINC04998563