MMsINC Database Search


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MMsINC code: MMs02707201

Type: Neutral
Formula: C₁₂H₁₆N₂

SMILES:

n1c2c(n(CC)c1C(C)C)cccc2

InChI:

InChI=1/C12H16N2/c1-4-14-11-8-6-5-7-10(11)13-12(14)9(2)3/h5-9H,4H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=22.9547 kcal/mol

Physical Properties
Molecular Weight: 188.274 g/mol	logS: -2.42163	SlogP: 3.446	Reactive groups: 0

Topological Properties
Globularity: 0.140161	Sterimol/B1: 2.50169	Sterimol/B2: 2.86325	Sterimol/B3: 4.26383
Sterimol/B4: 7.29427	Sterimol/L: 11.6147

Surface and Volume Properties
Accessible surface: 415.331	Positive charged surface: 268.35	Negative charged surface: 146.981	Volume: 206.125
Hydrophobic surface: 333.472	Hydrophilic surface: 81.859

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.