MMsINC Database Search


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MMsINC code: MMs02383291

Type: Neutral
Formula: C₈H₂₁N₅+2

SMILES:

[NH2+]=C(NCCCCCC)NC(=[NH2+])N

InChI:

InChI=1/C8H19N5/c1-2-3-4-5-6-12-8(11)13-7(9)10/h2-6H2,1H3,(H6,9,10,11,12,13)/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-120.313 kcal/mol

Physical Properties
Molecular Weight: 187.291 g/mol	logS: -2.36623	SlogP: -3.0652	Reactive groups: 0

Topological Properties
Globularity: 0.0254154	Sterimol/B1: 2.48595	Sterimol/B2: 2.90168	Sterimol/B3: 2.98687
Sterimol/B4: 3.75342	Sterimol/L: 16.7084

Surface and Volume Properties
Accessible surface: 458.913	Positive charged surface: 396.995	Negative charged surface: 61.9179	Volume: 205.5
Hydrophobic surface: 224.456	Hydrophilic surface: 234.457

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 5
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

MMs02383292
NCID-ZINC04217340