MMsINC Database Search


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MMsINC code: MMs00707701

Type: Neutral
Formula: C₁₂H₁₅FN₂O₂

SMILES:

Fc1ccc(cc1)CNC(=O)C(=O)NCCC

InChI:

InChI=1/C12H15FN2O2/c1-2-7-14-11(16)12(17)15-8-9-3-5-10(13)6-4-9/h3-6H,2,7-8H2,1H3,(H,14,16)(H,15,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.8683 kcal/mol

Physical Properties
Molecular Weight: 238.262 g/mol	logS: -2.52754	SlogP: 1.2345	Reactive groups: 0

Topological Properties
Globularity: 0.050778	Sterimol/B1: 2.48368	Sterimol/B2: 3.62138	Sterimol/B3: 3.62665
Sterimol/B4: 4.47411	Sterimol/L: 17.148

Surface and Volume Properties
Accessible surface: 486.735	Positive charged surface: 298.341	Negative charged surface: 188.394	Volume: 226.5
Hydrophobic surface: 360.657	Hydrophilic surface: 126.078

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