MMsINC Database Search


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MMsINC code: MMs01147105

Type: Neutral
Formula: C₂₂H₁₉ClN₄O

SMILES:

Clc1ccc(-n2nc(cc2C(=O)NCc2ccccc2)-c2n(ccc2)C)cc1

InChI:

InChI=1/C22H19ClN4O/c1-26-13-5-8-20(26)19-14-21(22(28)24-15-16-6-3-2-4-7-16)27(25-19)18-11-9-17(23)10-12-18/h2-14H,15H2,1H3,(H,24,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.4514 kcal/mol

Physical Properties
Molecular Weight: 390.874 g/mol	logS: -5.04124	SlogP: 5.0868	Reactive groups: 0

Topological Properties
Globularity: 0.0647264	Sterimol/B1: 3.50821	Sterimol/B2: 3.75148	Sterimol/B3: 3.83339
Sterimol/B4: 12.061	Sterimol/L: 15.4725

Surface and Volume Properties
Accessible surface: 678.953	Positive charged surface: 356.216	Negative charged surface: 322.737	Volume: 371.75
Hydrophobic surface: 600.714	Hydrophilic surface: 78.239

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.