MMsINC Database Search


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MMsINC code: MMs00875110

Type: Neutral
Formula: C₂₁H₂₆N₆+2

SMILES:

[NH+]=1C[NH+](CNC=1Nc1nc(c2c(n1)c(ccc2)C)C)CCc1ccccc1

InChI:

InChI=1/C21H24N6/c1-15-7-6-10-18-16(2)24-21(25-19(15)18)26-20-22-13-27(14-23-20)12-11-17-8-4-3-5-9-17/h3-10H,11-14H2,1-2H3,(H2,22,23,24,25,26)/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-105.067 kcal/mol

Physical Properties
Molecular Weight: 362.481 g/mol	logS: -4.58642	SlogP: -0.25909	Reactive groups: 0

Topological Properties
Globularity: 0.0297682	Sterimol/B1: 2.59981	Sterimol/B2: 3.37315	Sterimol/B3: 3.80657
Sterimol/B4: 7.06148	Sterimol/L: 20.8834

Surface and Volume Properties
Accessible surface: 663.549	Positive charged surface: 465.512	Negative charged surface: 193.609	Volume: 368.375
Hydrophobic surface: 549.879	Hydrophilic surface: 113.67

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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: no related molecules available.