MMsINC Database Search


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MMsINC code: MMs02428234

Type: Neutral
Formula: C₁₀H₁₆N₂

SMILES:

N(C(CC)C)c1ccc(N)cc1

InChI:

InChI=1/C10H16N2/c1-3-8(2)12-10-6-4-9(11)5-7-10/h4-8,12H,3,11H2,1-2H3/t8-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.6637 kcal/mol

Physical Properties
Molecular Weight: 164.252 g/mol	logS: -1.75841	SlogP: 2.4792	Reactive groups: 0

Topological Properties
Globularity: 0.118071	Sterimol/B1: 2.23555	Sterimol/B2: 2.45309	Sterimol/B3: 4.54757
Sterimol/B4: 5.20799	Sterimol/L: 12.1082

Surface and Volume Properties
Accessible surface: 394.364	Positive charged surface: 272.764	Negative charged surface: 121.6	Volume: 186.25
Hydrophobic surface: 280.085	Hydrophilic surface: 114.279

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.