MMsINC Database Search


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MMsINC code: MMs00593278

Type: Neutral
Formula: C₁₅H₁₆N₂

SMILES:

n1(c2c(CCCC2C#N)c2cc(ccc12)C)C

InChI:

InChI=1/C15H16N2/c1-10-6-7-14-13(8-10)12-5-3-4-11(9-16)15(12)17(14)2/h6-8,11H,3-5H2,1-2H3/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.2091 kcal/mol

Physical Properties
Molecular Weight: 224.307 g/mol	logS: -3.38345	SlogP: 3.78937	Reactive groups: 0

Topological Properties
Globularity: 0.0513085	Sterimol/B1: 3.14123	Sterimol/B2: 3.19153	Sterimol/B3: 3.53024
Sterimol/B4: 5.97023	Sterimol/L: 12.6307

Surface and Volume Properties
Accessible surface: 445.925	Positive charged surface: 293.466	Negative charged surface: 146.831	Volume: 235
Hydrophobic surface: 383.62	Hydrophilic surface: 62.305

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.