MMsINC Database Search


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MMsINC code: MMs01798975

Type: Neutral
Formula: C₂₁H₂₀ClN₅O₂

SMILES:

Clc1ccccc1Cn1c2nc3c(nc2c(C(=O)NCCOC)c1N)cccc3

InChI:

InChI=1/C21H20ClN5O2/c1-29-11-10-24-21(28)17-18-20(26-16-9-5-4-8-15(16)25-18)27(19(17)23)12-13-6-2-3-7-14(13)22/h2-9H,10-12,23H2,1H3,(H,24,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=125.568 kcal/mol

Physical Properties
Molecular Weight: 409.877 g/mol	logS: -5.36951	SlogP: 3.511	Reactive groups: 0

Topological Properties
Globularity: 0.226471	Sterimol/B1: 2.21895	Sterimol/B2: 7.09797	Sterimol/B3: 7.17149
Sterimol/B4: 7.42417	Sterimol/L: 14.1543

Surface and Volume Properties
Accessible surface: 659.7	Positive charged surface: 427.441	Negative charged surface: 232.26	Volume: 371.75
Hydrophobic surface: 529.601	Hydrophilic surface: 130.099

Pharmacophoric Properties
Hydrogen bond donors: 2	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.