MMsINC Database Search


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MMsINC code: MMs01231787

Type: Neutral
Formula: C₁₂H₁₆N₂

SMILES:

n1c2c(n(c1)CCC(C)C)cccc2

InChI:

InChI=1/C12H16N2/c1-10(2)7-8-14-9-13-11-5-3-4-6-12(11)14/h3-6,9-10H,7-8H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.0911 kcal/mol

Physical Properties
Molecular Weight: 188.274 g/mol	logS: -3.25801	SlogP: 3.3488	Reactive groups: 0

Topological Properties
Globularity: 0.0931333	Sterimol/B1: 2.37924	Sterimol/B2: 3.16307	Sterimol/B3: 4.14824
Sterimol/B4: 5.93224	Sterimol/L: 12.8438

Surface and Volume Properties
Accessible surface: 417.377	Positive charged surface: 280.002	Negative charged surface: 137.375	Volume: 208.125
Hydrophobic surface: 348.174	Hydrophilic surface: 69.203

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.