MMsINC Database Search


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MMsINC code: MMs00560417

Type: Neutral
Formula: C₂₁H₂₁ClFN₃O₂

SMILES:

Clc1cc(N2C(=O)C(N3CCC(Nc4ccc(F)cc4)CC3)CC2=O)ccc1

InChI:

InChI=1/C21H21ClFN3O2/c22-14-2-1-3-18(12-14)26-20(27)13-19(21(26)28)25-10-8-17(9-11-25)24-16-6-4-15(23)5-7-16/h1-7,12,17,19,24H,8-11,13H2/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.3403 kcal/mol

Physical Properties
Molecular Weight: 401.869 g/mol	logS: -4.96939	SlogP: 3.6875	Reactive groups: 0

Topological Properties
Globularity: 0.0823282	Sterimol/B1: 2.41037	Sterimol/B2: 3.74573	Sterimol/B3: 4.80658
Sterimol/B4: 7.71602	Sterimol/L: 18.09

Surface and Volume Properties
Accessible surface: 643.331	Positive charged surface: 338.049	Negative charged surface: 305.282	Volume: 364
Hydrophobic surface: 566.71	Hydrophilic surface: 76.621

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.