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LOPAC-ZINC01530777

MMsINC code: MMs02125470

Type: Neutral
Formula: C₈H₁₂N₂

SMILES:

N(N)CCc1ccccc1

InChI:

InChI=1/C8H12N2/c9-10-7-6-8-4-2-1-3-5-8/h1-5,10H,6-7,9H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.3966 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 136.198 g/mol	logS: -1.0912	SlogP: 0.69237	Reactive groups: 0

Topological Properties
Globularity: 0.0843004	Sterimol/B1: 2.39832	Sterimol/B2: 3.59598	Sterimol/B3: 3.6025
Sterimol/B4: 3.71508	Sterimol/L: 12.0783

Surface and Volume Properties
Accessible surface: 351.852	Positive charged surface: 232.006	Negative charged surface: 119.846	Volume: 151.875
Hydrophobic surface: 251.346	Hydrophilic surface: 100.506

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

MMs02125471
LOPAC-ZINC01530777