MMsINC Database Search


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MMsINC code: MMs00619451

Type: Neutral
Formula: C₁₇H₁₆ClFN₂O

SMILES:

Clc1ccccc1NC(=O)N1c2c(cc(F)cc2)CCC1C

InChI:

InChI=1/C17H16ClFN2O/c1-11-6-7-12-10-13(19)8-9-16(12)21(11)17(22)20-15-5-3-2-4-14(15)18/h2-5,8-11H,6-7H2,1H3,(H,20,22)/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=124.619 kcal/mol

Physical Properties
Molecular Weight: 318.779 g/mol	logS: -4.88818	SlogP: 4.85227	Reactive groups: 0

Topological Properties
Globularity: 0.0589992	Sterimol/B1: 2.3414	Sterimol/B2: 2.91605	Sterimol/B3: 3.64549
Sterimol/B4: 8.87431	Sterimol/L: 13.9386

Surface and Volume Properties
Accessible surface: 508.223	Positive charged surface: 274.427	Negative charged surface: 233.796	Volume: 284.375
Hydrophobic surface: 477.393	Hydrophilic surface: 30.83

Pharmacophoric Properties
Hydrogen bond donors: 1	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.