MMsINC Database Search


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MMsINC code: MMs02707188

Type: Neutral
Formula: C₁₂H₁₄N₂

SMILES:

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

InChI:

InChI=1/C12H14N2/c1-4-5-14-8-13-11-6-9(2)10(3)7-12(11)14/h4,6-8H,1,5H2,2-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.9206 kcal/mol

Physical Properties
Molecular Weight: 186.258 g/mol	logS: -3.14266	SlogP: 3.10554	Reactive groups: 0

Topological Properties
Globularity: 0.0601427	Sterimol/B1: 2.84854	Sterimol/B2: 3.27851	Sterimol/B3: 3.87912
Sterimol/B4: 4.67703	Sterimol/L: 12.5499

Surface and Volume Properties
Accessible surface: 415.232	Positive charged surface: 262.057	Negative charged surface: 153.175	Volume: 203
Hydrophobic surface: 328.31	Hydrophilic surface: 86.922

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.