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OAKWOOD-ZINC04290661

MMsINC code: MMs02551242

Type: Tautomer
Formula: C₉H₂₄N₂+2

SMILES:

[NH2+](CCCCCC)CC[NH2+]C

InChI:

InChI=1/C9H22N2/c1-3-4-5-6-7-11-9-8-10-2/h10-11H,3-9H2,1-2H3/p+2

Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.6554 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 160.305 g/mol	logS: -1.15028	SlogP: -0.6767	Reactive groups: 0

Topological Properties
Globularity: 0.0272622	Sterimol/B1: 2.12721	Sterimol/B2: 2.387	Sterimol/B3: 2.38941
Sterimol/B4: 3.15903	Sterimol/L: 17.2649

Surface and Volume Properties
Accessible surface: 459.48	Positive charged surface: 424.403	Negative charged surface: 35.0767	Volume: 206.125
Hydrophobic surface: 340.232	Hydrophilic surface: 119.248

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	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

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Parent related molecule:

MMs02551241
OAKWOOD-ZINC04290661