MMsINC Database Search


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MMsINC code: MMs01160029

Type: Neutral
Formula: C₂₂H₂₁ClFN₃O

SMILES:

Clc1cc(-n2nc(cc2C(=O)N2CCC(CC2)C)-c2ccccc2F)ccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.0787 kcal/mol

Physical Properties
Molecular Weight: 397.881 g/mol	logS: -6.42567	SlogP: 5.2039	Reactive groups: 0

Topological Properties
Globularity: 0.0733131	Sterimol/B1: 2.32486	Sterimol/B2: 3.64356	Sterimol/B3: 5.04509
Sterimol/B4: 10.3472	Sterimol/L: 15.6696

Surface and Volume Properties
Accessible surface: 643.622	Positive charged surface: 357.308	Negative charged surface: 286.314	Volume: 367.5
Hydrophobic surface: 585.257	Hydrophilic surface: 58.365

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.