MMsINC Database Search


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MMsINC code: MMs00590832

Type: Neutral
Formula: C₁₂H₁₇FN₂O

SMILES:

Fc1ccccc1CNC(=O)NC(CC)C

InChI:

InChI=1/C12H17FN2O/c1-3-9(2)15-12(16)14-8-10-6-4-5-7-11(10)13/h4-7,9H,3,8H2,1-2H3,(H2,14,15,16)/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-9.57058 kcal/mol

Physical Properties
Molecular Weight: 224.279 g/mol	logS: -2.5234	SlogP: 2.6898	Reactive groups: 1

Topological Properties
Globularity: 0.0578629	Sterimol/B1: 2.20222	Sterimol/B2: 3.11252	Sterimol/B3: 3.52136
Sterimol/B4: 6.0247	Sterimol/L: 14.3711

Surface and Volume Properties
Accessible surface: 467.906	Positive charged surface: 299.366	Negative charged surface: 168.54	Volume: 226.625
Hydrophobic surface: 365.331	Hydrophilic surface: 102.575

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
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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Ions/Tautomers related molecules: no related molecules available.