MMsINC Database Search


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MMsINC code: MMs01137397

Type: Neutral
Formula: C₂₃H₁₈ClFN₂O₂

SMILES:

Clc1ccc(cc1)-c1n(c(C)c(c1)C(=O)NCc1occc1)-c1cc(F)ccc1

InChI:

InChI=1/C23H18ClFN2O2/c1-15-21(23(28)26-14-20-6-3-11-29-20)13-22(16-7-9-17(24)10-8-16)27(15)19-5-2-4-18(25)12-19/h2-13H,14H2,1H3,(H,26,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.2861 kcal/mol

Physical Properties
Molecular Weight: 408.86 g/mol	logS: -6.94941	SlogP: 6.03462	Reactive groups: 0

Topological Properties
Globularity: 0.0488946	Sterimol/B1: 1.969	Sterimol/B2: 3.50108	Sterimol/B3: 3.71781
Sterimol/B4: 10.8429	Sterimol/L: 17.2158

Surface and Volume Properties
Accessible surface: 668.096	Positive charged surface: 311.16	Negative charged surface: 356.936	Volume: 373.875
Hydrophobic surface: 604.639	Hydrophilic surface: 63.457

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.