MMsINC Database Search


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MMsINC code: MMs00920409

Type: Neutral
Formula: C₁₄H₁₅FN₂O₂

SMILES:

Fc1ccc(cc1)CNC(=O)c1noc(c1)CCC

InChI:

InChI=1/C14H15FN2O2/c1-2-3-12-8-13(17-19-12)14(18)16-9-10-4-6-11(15)7-5-10/h4-8H,2-3,9H2,1H3,(H,16,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.3666 kcal/mol

Physical Properties
Molecular Weight: 262.284 g/mol	logS: -3.42354	SlogP: 2.96257	Reactive groups: 0

Topological Properties
Globularity: 0.0488938	Sterimol/B1: 3.02866	Sterimol/B2: 3.34394	Sterimol/B3: 3.83213
Sterimol/B4: 4.58313	Sterimol/L: 17.3208

Surface and Volume Properties
Accessible surface: 515.999	Positive charged surface: 299.103	Negative charged surface: 216.897	Volume: 246.25
Hydrophobic surface: 406.378	Hydrophilic surface: 109.621

Pharmacophoric Properties
Hydrogen bond donors: 1	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.