MMsINC Database Search


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MMsINC code: MMs01249734

Type: Neutral
Formula: C₂₁H₂₀ClN₅O₂

SMILES:

Clc1ccc(cc1)Cn1c2nc3c(nc2c(C(=O)NCCOC)c1N)cccc3

InChI:

InChI=1/C21H20ClN5O2/c1-29-11-10-24-21(28)17-18-20(26-16-5-3-2-4-15(16)25-18)27(19(17)23)12-13-6-8-14(22)9-7-13/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)=105.569 kcal/mol

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

Topological Properties
Globularity: 0.230839	Sterimol/B1: 3.18372	Sterimol/B2: 6.91027	Sterimol/B3: 7.10898
Sterimol/B4: 7.54863	Sterimol/L: 14.0251

Surface and Volume Properties
Accessible surface: 687.978	Positive charged surface: 420.304	Negative charged surface: 267.673	Volume: 374.875
Hydrophobic surface: 556.957	Hydrophilic surface: 131.021

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.