MMsINC Database Search


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MMsINC code: MMs02707204

Type: Neutral
Formula: C₁₂H₁₆N₂

SMILES:

n1c2c(n(C(C)C)c1CC)cccc2

InChI:

InChI=1/C12H16N2/c1-4-12-13-10-7-5-6-8-11(10)14(12)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)=27.4999 kcal/mol

Physical Properties
Molecular Weight: 188.274 g/mol	logS: -2.54707	SlogP: 3.27507	Reactive groups: 0

Topological Properties
Globularity: 0.164343	Sterimol/B1: 2.81669	Sterimol/B2: 2.93165	Sterimol/B3: 4.36263
Sterimol/B4: 6.38556	Sterimol/L: 11.6609

Surface and Volume Properties
Accessible surface: 402.223	Positive charged surface: 257.54	Negative charged surface: 144.683	Volume: 204.875
Hydrophobic surface: 317.123	Hydrophilic surface: 85.1

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.