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MMsINC code: MMs00529780

Type: Neutral
Formula: C₂₁H₂₅N₅O₂

SMILES:

O1CCN(CC1)CCCNC(=O)Cn1c2c(nc1-c1ncccc1)cccc2

InChI:

InChI=1/C21H25N5O2/c27-20(23-10-5-11-25-12-14-28-15-13-25)16-26-19-8-2-1-6-17(19)24-21(26)18-7-3-4-9-22-18/h1-4,6-9H,5,10-16H2,(H,23,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.8508 kcal/mol

Physical Properties
Molecular Weight: 379.464 g/mol	logS: -3.65862	SlogP: 2.2032	Reactive groups: 0

Topological Properties
Globularity: 0.0443858	Sterimol/B1: 2.84809	Sterimol/B2: 2.86041	Sterimol/B3: 3.98112
Sterimol/B4: 10.8008	Sterimol/L: 18.3359

Surface and Volume Properties
Accessible surface: 682.957	Positive charged surface: 502.214	Negative charged surface: 180.743	Volume: 371.25
Hydrophobic surface: 606.58	Hydrophilic surface: 76.377

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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

MMs00529781
CHEMBLOCK-ZINC02180669