MMsINC Database Search


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MMsINC code: MMs01989624

Type: Neutral
Formula: C₁₉H₁₆ClFN₂O₂

SMILES:

Clc1cc2c(NC(=O)CN(C(=O)C3CC3)C2c2ccc(F)cc2)cc1

InChI:

InChI=1/C19H16ClFN2O2/c20-13-5-8-16-15(9-13)18(11-3-6-14(21)7-4-11)23(10-17(24)22-16)19(25)12-1-2-12/h3-9,12,18H,1-2,10H2,(H,22,24)/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.023 kcal/mol

Physical Properties
Molecular Weight: 358.8 g/mol	logS: -4.88198	SlogP: 3.8547	Reactive groups: 0

Topological Properties
Globularity: 0.334586	Sterimol/B1: 4.07299	Sterimol/B2: 4.82622	Sterimol/B3: 5.82336
Sterimol/B4: 6.97418	Sterimol/L: 12.7655

Surface and Volume Properties
Accessible surface: 561.937	Positive charged surface: 263.762	Negative charged surface: 298.175	Volume: 315.5
Hydrophobic surface: 434.636	Hydrophilic surface: 127.301

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.