MMsINC Database Search


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MMsINC code: MMs02827644

Type: Neutral
Formula: C₁₃H₁₄N₂

SMILES:

N(N)Cc1ccc(cc1)-c1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.3979 kcal/mol

Physical Properties
Molecular Weight: 198.269 g/mol	logS: -3.45611	SlogP: 2.5833	Reactive groups: 0

Topological Properties
Globularity: 0.0252885	Sterimol/B1: 2.60865	Sterimol/B2: 2.89203	Sterimol/B3: 3.61315
Sterimol/B4: 3.79547	Sterimol/L: 15.1315

Surface and Volume Properties
Accessible surface: 437.128	Positive charged surface: 246.614	Negative charged surface: 179.443	Volume: 212.125
Hydrophobic surface: 333.438	Hydrophilic surface: 103.69

Pharmacophoric Properties
Hydrogen bond donors: 2	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.