MMsINC Database Search


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MMsINC code: MMs00085746

Type: Neutral
Formula: C₁₄H₁₄N₂

SMILES:

[nH]1c2c(CCCC2C#N)c2cc(ccc12)C

InChI:

InChI=1/C14H14N2/c1-9-5-6-13-12(7-9)11-4-2-3-10(8-15)14(11)16-13/h5-7,10,16H,2-4H2,1H3/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.1304 kcal/mol

Physical Properties
Molecular Weight: 210.28 g/mol	logS: -3.48944	SlogP: 3.41977	Reactive groups: 0

Topological Properties
Globularity: 0.0446435	Sterimol/B1: 2.99825	Sterimol/B2: 3.07023	Sterimol/B3: 3.14459
Sterimol/B4: 5.76823	Sterimol/L: 12.6871

Surface and Volume Properties
Accessible surface: 432.415	Positive charged surface: 269.248	Negative charged surface: 157.538	Volume: 217.875
Hydrophobic surface: 341.954	Hydrophilic surface: 90.461

Pharmacophoric Properties
Hydrogen bond donors: 1	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.