MMsINC Database Search


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MMsINC code: MMs00970230

Type: Neutral
Formula: C₂₀H₂₁ClFN₃O₂

SMILES:

Clc1cc(F)ccc1CN1CCN(CC(=O)NCc2ccc(cc2)C)C1=O

InChI:

InChI=1/C20H21ClFN3O2/c1-14-2-4-15(5-3-14)11-23-19(26)13-25-9-8-24(20(25)27)12-16-6-7-17(22)10-18(16)21/h2-7,10H,8-9,11-13H2,1H3,(H,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.4358 kcal/mol

Physical Properties
Molecular Weight: 389.858 g/mol	logS: -4.75275	SlogP: 3.87432	Reactive groups: 0

Topological Properties
Globularity: 0.0394362	Sterimol/B1: 2.6648	Sterimol/B2: 3.99773	Sterimol/B3: 4.46532
Sterimol/B4: 5.49532	Sterimol/L: 20.31

Surface and Volume Properties
Accessible surface: 663.637	Positive charged surface: 398.202	Negative charged surface: 265.435	Volume: 356.625
Hydrophobic surface: 572.922	Hydrophilic surface: 90.715

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.