MMsINC Database Search


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MMsINC code: MMs02655610

Type: Neutral
Formula: C₁₇H₁₇FN₂O₃

SMILES:

Fc1ccc(NC(=O)C2CCCN(C2)C(=O)c2ccoc2)cc1

InChI:

InChI=1/C17H17FN2O3/c18-14-3-5-15(6-4-14)19-16(21)12-2-1-8-20(10-12)17(22)13-7-9-23-11-13/h3-7,9,11-12H,1-2,8,10H2,(H,19,21)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.2977 kcal/mol

Physical Properties
Molecular Weight: 316.332 g/mol	logS: -3.62394	SlogP: 2.9096	Reactive groups: 0

Topological Properties
Globularity: 0.0465571	Sterimol/B1: 2.34648	Sterimol/B2: 3.74572	Sterimol/B3: 4.05109
Sterimol/B4: 5.05402	Sterimol/L: 17.9582

Surface and Volume Properties
Accessible surface: 544.047	Positive charged surface: 292.33	Negative charged surface: 251.717	Volume: 289.375
Hydrophobic surface: 462.172	Hydrophilic surface: 81.875

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.