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MMsINC code: MMs01005886

Type: Neutral
Formula: C₂₂H₁₉ClN₄O₂

SMILES:

Clc1cc(NC(=O)CCc2nc3cccnc3n2-c2ccccc2)ccc1OC

InChI:

InChI=1/C22H19ClN4O2/c1-29-19-10-9-15(14-17(19)23)25-21(28)12-11-20-26-18-8-5-13-24-22(18)27(20)16-6-3-2-4-7-16/h2-10,13-14H,11-12H2,1H3,(H,25,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=122.143 kcal/mol

Physical Properties
Molecular Weight: 406.873 g/mol	logS: -6.03124	SlogP: 4.65377	Reactive groups: 0

Topological Properties
Globularity: 0.0662975	Sterimol/B1: 2.97091	Sterimol/B2: 4.96106	Sterimol/B3: 5.60506
Sterimol/B4: 7.16691	Sterimol/L: 19.8581

Surface and Volume Properties
Accessible surface: 689.371	Positive charged surface: 424.66	Negative charged surface: 264.711	Volume: 377.5
Hydrophobic surface: 609.378	Hydrophilic surface: 79.993

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.