MMsINC Database Search


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MMsINC code: MMs01021833

Type: Neutral
Formula: C₂₂H₂₁ClFN₃O

SMILES:

Clc1ccc(N2CCN(CC2)C(=O)c2cc([nH]c2C)-c2ccc(F)cc2)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=150.623 kcal/mol

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

Topological Properties
Globularity: 0.083866	Sterimol/B1: 2.35301	Sterimol/B2: 2.75183	Sterimol/B3: 5.66465
Sterimol/B4: 8.76968	Sterimol/L: 18.5234

Surface and Volume Properties
Accessible surface: 652.774	Positive charged surface: 348.629	Negative charged surface: 304.144	Volume: 367.75
Hydrophobic surface: 587.471	Hydrophilic surface: 65.303

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.