MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs00513698

Type: Neutral
Formula: C₂₁H₁₈ClFN₂O₂

SMILES:

Clc1c(C)c(C(=O)NCc2ccccc2)c(Oc2ccc(F)cc2)nc1C

InChI:

InChI=1/C21H18ClFN2O2/c1-13-18(20(26)24-12-15-6-4-3-5-7-15)21(25-14(2)19(13)22)27-17-10-8-16(23)9-11-17/h3-11H,12H2,1-2H3,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.2464 kcal/mol

Physical Properties
Molecular Weight: 384.838 g/mol	logS: -5.63787	SlogP: 5.47964	Reactive groups: 0

Topological Properties
Globularity: 0.118419	Sterimol/B1: 3.1786	Sterimol/B2: 3.72764	Sterimol/B3: 4.22829
Sterimol/B4: 9.08219	Sterimol/L: 15.4725

Surface and Volume Properties
Accessible surface: 651.905	Positive charged surface: 344.258	Negative charged surface: 307.647	Volume: 351
Hydrophobic surface: 605.908	Hydrophilic surface: 45.997

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.