MMsINC Database Search


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MMsINC code: MMs01771823

Type: Ionized
Formula: C₁₂H₂₂N₄+2

SMILES:

[NH2+]1CCN(CC1)CC[NH2+]Cc1ncccc1

InChI:

InChI=1/C12H20N4/c1-2-4-15-12(3-1)11-14-7-10-16-8-5-13-6-9-16/h1-4,13-14H,5-11H2/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.0329 kcal/mol

Physical Properties
Molecular Weight: 222.336 g/mol	logS: 0.21495	SlogP: -1.7096	Reactive groups: 0

Topological Properties
Globularity: 0.050213	Sterimol/B1: 3.16436	Sterimol/B2: 3.21568	Sterimol/B3: 3.25397
Sterimol/B4: 4.28764	Sterimol/L: 16.1466

Surface and Volume Properties
Accessible surface: 496.147	Positive charged surface: 435.561	Negative charged surface: 60.5863	Volume: 243.25
Hydrophobic surface: 401.719	Hydrophilic surface: 94.428

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 2
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:

MMs01771821
IBS-ZINC01693230