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MMsINC code: MMs00966708

Type: Neutral
Formula: C₂₂H₁₉ClN₄O₂

SMILES:

Clc1ccc(cc1)Cn1c2c(C=NN(CC(=O)NC3CC3)C2=O)c2c1cccc2

InChI:

InChI=1/C22H19ClN4O2/c23-15-7-5-14(6-8-15)12-26-19-4-2-1-3-17(19)18-11-24-27(22(29)21(18)26)13-20(28)25-16-9-10-16/h1-8,11,16H,9-10,12-13H2,(H,25,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.9 kcal/mol

Physical Properties
Molecular Weight: 406.873 g/mol	logS: -5.35063	SlogP: 3.6777	Reactive groups: 0

Topological Properties
Globularity: 0.0798141	Sterimol/B1: 2.8297	Sterimol/B2: 2.96889	Sterimol/B3: 5.10126
Sterimol/B4: 10.1247	Sterimol/L: 16.7982

Surface and Volume Properties
Accessible surface: 661.773	Positive charged surface: 364.717	Negative charged surface: 291.213	Volume: 375.75
Hydrophobic surface: 504.361	Hydrophilic surface: 157.412

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.