MMsINC Database Search


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MMsINC code: MMs02901085

Type: Neutral
Formula: C₁₃H₁₄N₂

SMILES:

Nc1cc(ccc1)Cc1ccc(N)cc1

InChI:

InChI=1/C13H14N2/c14-12-6-4-10(5-7-12)8-11-2-1-3-13(15)9-11/h1-7,9H,8,14-15H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.9188 kcal/mol

Physical Properties
Molecular Weight: 198.269 g/mol	logS: -2.94302	SlogP: 2.44177	Reactive groups: 0

Topological Properties
Globularity: 0.132635	Sterimol/B1: 2.37261	Sterimol/B2: 2.44097	Sterimol/B3: 4.73605
Sterimol/B4: 5.64871	Sterimol/L: 12.3972

Surface and Volume Properties
Accessible surface: 422.574	Positive charged surface: 274.724	Negative charged surface: 147.851	Volume: 210
Hydrophobic surface: 300.542	Hydrophilic surface: 122.032

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