MMsINC Database Search


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MMsINC code: MMs00841972

Type: Neutral
Formula: C₁₁H₁₃FN₂O

SMILES:

Fc1ccc(cc1)CN1CCCNC1=O

InChI:

InChI=1/C11H13FN2O/c12-10-4-2-9(3-5-10)8-14-7-1-6-13-11(14)15/h2-5H,1,6-8H2,(H,13,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-4.42712 kcal/mol

Physical Properties
Molecular Weight: 208.236 g/mol	logS: -1.91183	SlogP: 2.0074	Reactive groups: 0

Topological Properties
Globularity: 0.177129	Sterimol/B1: 2.86914	Sterimol/B2: 3.45751	Sterimol/B3: 3.63334
Sterimol/B4: 4.95963	Sterimol/L: 11.8222

Surface and Volume Properties
Accessible surface: 397.535	Positive charged surface: 269.602	Negative charged surface: 127.933	Volume: 197.25
Hydrophobic surface: 328.504	Hydrophilic surface: 69.031

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
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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Ions/Tautomers related molecules: no related molecules available.