MMsINC Database Search


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MMsINC code: MMs00080764

Type: Neutral
Formula: C₁₆H₂₂N₂

SMILES:

N1c2c(NC(CC(C)=C)C1CC(C)=C)cccc2

InChI:

InChI=1/C16H22N2/c1-11(2)9-15-16(10-12(3)4)18-14-8-6-5-7-13(14)17-15/h5-8,15-18H,1,3,9-10H2,2,4H3/t15-,16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.5564 kcal/mol

Physical Properties
Molecular Weight: 242.366 g/mol	logS: -3.17064	SlogP: 4.1936	Reactive groups: 0

Topological Properties
Globularity: 0.139996	Sterimol/B1: 2.21309	Sterimol/B2: 3.24167	Sterimol/B3: 3.39707
Sterimol/B4: 8.78699	Sterimol/L: 12.6616

Surface and Volume Properties
Accessible surface: 491.966	Positive charged surface: 316.924	Negative charged surface: 175.042	Volume: 272.875
Hydrophobic surface: 400.54	Hydrophilic surface: 91.426

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

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.