MMsINC Database Search


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MMsINC code: MMs00999074

Type: Neutral
Formula: C₂₂H₂₀ClN₅O

SMILES:

Clc1ccc(Nc2n3c(nc2-c2ccc(N4CCOCC4)cc2)C=NC=C3)cc1

InChI:

InChI=1/C22H20ClN5O/c23-17-3-5-18(6-4-17)25-22-21(26-20-15-24-9-10-28(20)22)16-1-7-19(8-2-16)27-11-13-29-14-12-27/h1-10,15,25H,11-14H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=183.395 kcal/mol

Physical Properties
Molecular Weight: 405.889 g/mol	logS: -5.28391	SlogP: 4.6444	Reactive groups: 0

Topological Properties
Globularity: 0.0509513	Sterimol/B1: 3.17072	Sterimol/B2: 3.84887	Sterimol/B3: 4.43002
Sterimol/B4: 9.43731	Sterimol/L: 16.7681

Surface and Volume Properties
Accessible surface: 652.192	Positive charged surface: 424.371	Negative charged surface: 227.821	Volume: 375.375
Hydrophobic surface: 555.271	Hydrophilic surface: 96.921

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: 0

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Ions/Tautomers related molecules: no related molecules available.