MMsINC Database Search


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MMsINC code: MMs01058971

Type: Neutral
Formula: C₂₂H₁₉ClN₄O₂

SMILES:

Clc1cc(NC(=O)Cc2ccc(-n3c4ncccc4nc3C)cc2)c(OC)cc1

InChI:

InChI=1/C22H19ClN4O2/c1-14-25-18-4-3-11-24-22(18)27(14)17-8-5-15(6-9-17)12-21(28)26-19-13-16(23)7-10-20(19)29-2/h3-11,13H,12H2,1-2H3,(H,26,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=136.931 kcal/mol

Physical Properties
Molecular Weight: 406.873 g/mol	logS: -6.30979	SlogP: 4.57209	Reactive groups: 0

Topological Properties
Globularity: 0.0373637	Sterimol/B1: 1.96964	Sterimol/B2: 2.83681	Sterimol/B3: 4.57792
Sterimol/B4: 9.28586	Sterimol/L: 18.9738

Surface and Volume Properties
Accessible surface: 692.385	Positive charged surface: 430.327	Negative charged surface: 262.059	Volume: 375.875
Hydrophobic surface: 616.899	Hydrophilic surface: 75.486

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.