MMsINC Database Search


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MMsINC code: MMs01739502

Type: Neutral
Formula: C₁₂H₁₄N₂

SMILES:

n1cc(ccc1)Cn1c(ccc1C)C

InChI:

InChI=1/C12H14N2/c1-10-5-6-11(2)14(10)9-12-4-3-7-13-8-12/h3-8H,9H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.1423 kcal/mol

Physical Properties
Molecular Weight: 186.258 g/mol	logS: -0.85865	SlogP: 2.81464	Reactive groups: 0

Topological Properties
Globularity: 0.168949	Sterimol/B1: 1.98741	Sterimol/B2: 3.17603	Sterimol/B3: 3.33158
Sterimol/B4: 7.18577	Sterimol/L: 11.0198

Surface and Volume Properties
Accessible surface: 394.453	Positive charged surface: 258.693	Negative charged surface: 135.76	Volume: 201.5
Hydrophobic surface: 358.943	Hydrophilic surface: 35.51

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.