MMsINC Database Search


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MMsINC code: MMs02815732

Type: Neutral
Formula: C₁₂H₁₆N₂

SMILES:

[nH]1c2c(nc1CCCC)cc(cc2)C

InChI:

InChI=1/C12H16N2/c1-3-4-5-12-13-10-7-6-9(2)8-11(10)14-12/h6-8H,3-5H2,1-2H3,(H,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=19.8991 kcal/mol

Physical Properties
Molecular Weight: 188.274 g/mol	logS: -3.503	SlogP: 3.21389	Reactive groups: 0

Topological Properties
Globularity: 0.0370238	Sterimol/B1: 2.54549	Sterimol/B2: 2.82622	Sterimol/B3: 3.92259
Sterimol/B4: 5.24605	Sterimol/L: 14.7844

Surface and Volume Properties
Accessible surface: 436.568	Positive charged surface: 308.393	Negative charged surface: 128.176	Volume: 204.5
Hydrophobic surface: 370.29	Hydrophilic surface: 66.278

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