MMsINC Database Search


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MMsINC code: MMs02175617

Type: Neutral
Formula: C₁₃H₁₄N₂

SMILES:

Nc1ccccc1Cc1ccccc1N

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.6792 kcal/mol

Physical Properties
Molecular Weight: 198.269 g/mol	logS: -2.62957	SlogP: 2.44177	Reactive groups: 0

Topological Properties
Globularity: 0.159639	Sterimol/B1: 2.59726	Sterimol/B2: 2.9009	Sterimol/B3: 4.09557
Sterimol/B4: 5.86972	Sterimol/L: 11.6742

Surface and Volume Properties
Accessible surface: 403.825	Positive charged surface: 250.292	Negative charged surface: 153.533	Volume: 207.25
Hydrophobic surface: 327	Hydrophilic surface: 76.825

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.