MMsINC Database Search


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MMsINC code: MMs00044009

Type: Neutral
Formula: C₈H₁₂N₂

SMILES:

Nc1cc(C)c(cc1N)C

InChI:

InChI=1/C8H12N2/c1-5-3-7(9)8(10)4-6(5)2/h3-4H,9-10H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.9982 kcal/mol

Physical Properties
Molecular Weight: 136.198 g/mol	logS: -1.77448	SlogP: 1.46784	Reactive groups: 0

Topological Properties
Globularity: 0.0288946	Sterimol/B1: 2.10178	Sterimol/B2: 2.5089	Sterimol/B3: 2.51221
Sterimol/B4: 5.39361	Sterimol/L: 9.30844

Surface and Volume Properties
Accessible surface: 332.654	Positive charged surface: 225.27	Negative charged surface: 107.384	Volume: 146.75
Hydrophobic surface: 225.037	Hydrophilic surface: 107.617

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 0	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.