MMsINC Database Search


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MMsINC code: MMs02891894

Type: Neutral
Formula: C₁₄H₁₄N₂

SMILES:

[nH]1cccc1C=1CCC/C(/C=1)=C\1/N=CC=C/1

InChI:

InChI=1/C14H14N2/c1-4-11(13-6-2-8-15-13)10-12(5-1)14-7-3-9-16-14/h2-3,6-10,15H,1,4-5H2/b14-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.3656 kcal/mol

Physical Properties
Molecular Weight: 210.28 g/mol	logS: -2.26083	SlogP: 3.4767	Reactive groups: 0

Topological Properties
Globularity: 0.068691	Sterimol/B1: 2.76634	Sterimol/B2: 2.84634	Sterimol/B3: 3.4763
Sterimol/B4: 6.78597	Sterimol/L: 13.8431

Surface and Volume Properties
Accessible surface: 445.906	Positive charged surface: 291.109	Negative charged surface: 154.797	Volume: 219.5
Hydrophobic surface: 357.47	Hydrophilic surface: 88.436

Pharmacophoric Properties
Hydrogen bond donors: 1	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.