MMsINC Database Search


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MMsINC code: MMs01034209

Type: Neutral
Formula: C₂₂H₂₂ClFN₂O₂

SMILES:

Clc1cc(F)ccc1Cn1c(C)c(CNCc2ccccc2)c(C(O)=O)c1C

InChI:

InChI=1/C22H22ClFN2O2/c1-14-19(12-25-11-16-6-4-3-5-7-16)21(22(27)28)15(2)26(14)13-17-8-9-18(24)10-20(17)23/h3-10,25H,11-13H2,1-2H3,(H,27,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.8932 kcal/mol

Physical Properties
Molecular Weight: 400.881 g/mol	logS: -4.62386	SlogP: 5.73294	Reactive groups: 0

Topological Properties
Globularity: 0.185421	Sterimol/B1: 2.41372	Sterimol/B2: 5.86828	Sterimol/B3: 6.64941
Sterimol/B4: 6.88736	Sterimol/L: 15.2773

Surface and Volume Properties
Accessible surface: 650.592	Positive charged surface: 347.51	Negative charged surface: 303.082	Volume: 373.375
Hydrophobic surface: 528.599	Hydrophilic surface: 121.993

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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.