MMsINC Database Search


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MMsINC code: MMs00239188

Type: Neutral
Formula: C₂₂H₂₀ClN₅O

SMILES:

Clc1ccc(cc1)Cn1c2nc(C)c(NC(=O)Nc3ccccc3)cc2nc1C

InChI:

InChI=1/C22H20ClN5O/c1-14-19(27-22(29)26-18-6-4-3-5-7-18)12-20-21(24-14)28(15(2)25-20)13-16-8-10-17(23)11-9-16/h3-12H,13H2,1-2H3,(H2,26,27,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.2029 kcal/mol

Physical Properties
Molecular Weight: 405.889 g/mol	logS: -6.35255	SlogP: 5.66024	Reactive groups: 0

Topological Properties
Globularity: 0.0464833	Sterimol/B1: 2.19887	Sterimol/B2: 2.3802	Sterimol/B3: 6.04071
Sterimol/B4: 8.67044	Sterimol/L: 19.8245

Surface and Volume Properties
Accessible surface: 674.244	Positive charged surface: 383.542	Negative charged surface: 290.702	Volume: 381.125
Hydrophobic surface: 584.241	Hydrophilic surface: 90.003

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.