MMsINC Database Search


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MMsINC code: MMs00140041

Type: Neutral
Formula: C₁₃H₁₆N₂

SMILES:

n1c2cc(C)c(cc2n(c1)CC(C)=C)C

InChI:

InChI=1/C13H16N2/c1-9(2)7-15-8-14-12-5-10(3)11(4)6-13(12)15/h5-6,8H,1,7H2,2-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.9349 kcal/mol

Physical Properties
Molecular Weight: 200.285 g/mol	logS: -3.15961	SlogP: 3.49564	Reactive groups: 0

Topological Properties
Globularity: 0.080961	Sterimol/B1: 2.64934	Sterimol/B2: 3.7352	Sterimol/B3: 4.17747
Sterimol/B4: 4.54082	Sterimol/L: 12.3067

Surface and Volume Properties
Accessible surface: 429.062	Positive charged surface: 276.541	Negative charged surface: 152.521	Volume: 219.125
Hydrophobic surface: 355.191	Hydrophilic surface: 73.871

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.