MMsINC Database Search


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MMsINC code: MMs01021837

Type: Neutral
Formula: C₂₂H₂₁ClFN₃O

SMILES:

Clc1cc(N2CCN(CC2)C(=O)c2cc([nH]c2C)-c2ccc(F)cc2)ccc1

InChI:

InChI=1/C22H21ClFN3O/c1-15-20(14-21(25-15)16-5-7-18(24)8-6-16)22(28)27-11-9-26(10-12-27)19-4-2-3-17(23)13-19/h2-8,13-14,25H,9-12H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=148.83 kcal/mol

Physical Properties
Molecular Weight: 397.881 g/mol	logS: -5.47667	SlogP: 4.74502	Reactive groups: 0

Topological Properties
Globularity: 0.098336	Sterimol/B1: 2.39603	Sterimol/B2: 3.2936	Sterimol/B3: 5.7972
Sterimol/B4: 8.75444	Sterimol/L: 17.8064

Surface and Volume Properties
Accessible surface: 654.961	Positive charged surface: 349.095	Negative charged surface: 305.866	Volume: 367.25
Hydrophobic surface: 590.228	Hydrophilic surface: 64.733

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.