MMsINC Database Search


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MMsINC code: MMs03330729

Type: Neutral
Formula: C₈H₁₄N₂

SMILES:

[nH]1ncc(C)c1CCCC

InChI:

InChI=1/C8H14N2/c1-3-4-5-8-7(2)6-9-10-8/h6H,3-5H2,1-2H3,(H,9,10)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=13.1599 kcal/mol

Physical Properties
Molecular Weight: 138.214 g/mol	logS: -1.52699	SlogP: 2.06069	Reactive groups: 0

Topological Properties
Globularity: 0.113302	Sterimol/B1: 2.18786	Sterimol/B2: 3.51706	Sterimol/B3: 3.72639
Sterimol/B4: 4.34587	Sterimol/L: 11.6347

Surface and Volume Properties
Accessible surface: 354.962	Positive charged surface: 267.481	Negative charged surface: 87.4814	Volume: 157.875
Hydrophobic surface: 269.365	Hydrophilic surface: 85.597

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