MMsINC Database Search


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MMsINC code: MMs00790473

Type: Neutral
Formula: C₁₇H₂₁FN₂O₂

SMILES:

Fc1ccccc1NC(=O)C1CC(=O)N(C1)C1CCCCC1

InChI:

InChI=1/C17H21FN2O2/c18-14-8-4-5-9-15(14)19-17(22)12-10-16(21)20(11-12)13-6-2-1-3-7-13/h4-5,8-9,12-13H,1-3,6-7,10-11H2,(H,19,22)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.515 kcal/mol

Physical Properties
Molecular Weight: 304.365 g/mol	logS: -3.20691	SlogP: 2.9454	Reactive groups: 0

Topological Properties
Globularity: 0.0559225	Sterimol/B1: 2.51009	Sterimol/B2: 3.32203	Sterimol/B3: 3.9002
Sterimol/B4: 5.63002	Sterimol/L: 17.5908

Surface and Volume Properties
Accessible surface: 544.865	Positive charged surface: 364.186	Negative charged surface: 180.68	Volume: 291.125
Hydrophobic surface: 483.802	Hydrophilic surface: 61.063

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.