MMsINC Database Search


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MMsINC code: MMs01058961

Type: Neutral
Formula: C₂₂H₁₉ClN₄O

SMILES:

Clc1cc(ccc1NC(=O)Cc1ccc(-n2c3ncccc3nc2C)cc1)C

InChI:

InChI=1/C22H19ClN4O/c1-14-5-10-19(18(23)12-14)26-21(28)13-16-6-8-17(9-7-16)27-15(2)25-20-4-3-11-24-22(20)27/h3-12H,13H2,1-2H3,(H,26,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=130.261 kcal/mol

Physical Properties
Molecular Weight: 390.874 g/mol	logS: -6.73333	SlogP: 4.87191	Reactive groups: 0

Topological Properties
Globularity: 0.032071	Sterimol/B1: 2.94944	Sterimol/B2: 3.65586	Sterimol/B3: 4.38744
Sterimol/B4: 7.12281	Sterimol/L: 18.5157

Surface and Volume Properties
Accessible surface: 671.119	Positive charged surface: 394.643	Negative charged surface: 276.476	Volume: 366.875
Hydrophobic surface: 606.71	Hydrophilic surface: 64.409

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

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Ions/Tautomers related molecules: no related molecules available.