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MMsINC code: MMs00529781

Type: Ionized
Formula: C₂₁H₂₆N₅O₂+

SMILES:

O1CC[NH+](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)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.9219 kcal/mol

Physical Properties
Molecular Weight: 380.472 g/mol	logS: -3.63423	SlogP: 0.7861	Reactive groups: 0

Topological Properties
Globularity: 0.0557888	Sterimol/B1: 2.70267	Sterimol/B2: 3.12544	Sterimol/B3: 4.47231
Sterimol/B4: 10.1249	Sterimol/L: 17.8379

Surface and Volume Properties
Accessible surface: 664.372	Positive charged surface: 484.109	Negative charged surface: 180.263	Volume: 375.5
Hydrophobic surface: 573.891	Hydrophilic surface: 90.481

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 1
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

search links for this molecule:

Parent related molecule:

MMs00529780
CHEMBLOCK-ZINC02180669