MMsINC Database Search


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MMsINC code: MMs02708171

Type: Neutral
Formula: C₁₄H₁₄N₂

SMILES:

n1ccc(cc1)\C=N\c1cc(C)c(cc1)C

InChI:

InChI=1/C14H14N2/c1-11-3-4-14(9-12(11)2)16-10-13-5-7-15-8-6-13/h3-10H,1-2H3/b16-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.6003 kcal/mol

Physical Properties
Molecular Weight: 210.28 g/mol	logS: -2.99932	SlogP: 3.44904	Reactive groups: 0

Topological Properties
Globularity: 0.0306222	Sterimol/B1: 2.60135	Sterimol/B2: 3.12568	Sterimol/B3: 3.17576
Sterimol/B4: 5.13597	Sterimol/L: 14.4187

Surface and Volume Properties
Accessible surface: 463.062	Positive charged surface: 309.475	Negative charged surface: 153.587	Volume: 225.75
Hydrophobic surface: 430.834	Hydrophilic surface: 32.228

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.