MMsINC Database Search


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MMsINC code: MMs02703645

Type: Neutral
Formula: C₁₄H₂₀N₂

SMILES:

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

InChI:

InChI=1/C14H20N2/c1-10(2)16-12-9-7-6-8-11(12)15-13(16)14(3,4)5/h6-10H,1-5H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.4534 kcal/mol

Physical Properties
Molecular Weight: 216.328 g/mol	logS: -2.95061	SlogP: 4.0102	Reactive groups: 0

Topological Properties
Globularity: 0.18207	Sterimol/B1: 2.37497	Sterimol/B2: 2.54142	Sterimol/B3: 4.87637
Sterimol/B4: 7.33395	Sterimol/L: 11.646

Surface and Volume Properties
Accessible surface: 435.095	Positive charged surface: 275.597	Negative charged surface: 159.498	Volume: 238.875
Hydrophobic surface: 336.432	Hydrophilic surface: 98.663

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.