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MMsINC code: MMs00785096

Type: Neutral
Formula: C₂₀H₂₇N₅+2

SMILES:

[nH+]1c2c(n(CC[NH+]3CCCCC3)c1NCc1ncccc1)cccc2

InChI:

InChI=1/C20H25N5/c1-6-12-24(13-7-1)14-15-25-19-10-3-2-9-18(19)23-20(25)22-16-17-8-4-5-11-21-17/h2-5,8-11H,1,6-7,12-16H2,(H,22,23)/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.3626 kcal/mol

Physical Properties
Molecular Weight: 337.471 g/mol	logS: -3.36273	SlogP: 2.0641	Reactive groups: 0

Topological Properties
Globularity: 0.0688586	Sterimol/B1: 2.49436	Sterimol/B2: 3.17289	Sterimol/B3: 3.49835
Sterimol/B4: 13.1107	Sterimol/L: 14.3466

Surface and Volume Properties
Accessible surface: 628.822	Positive charged surface: 476.493	Negative charged surface: 152.328	Volume: 353.5
Hydrophobic surface: 560.982	Hydrophilic surface: 67.84

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

MMs00785098
CHEMBRIDGE-ZINC04755608