MMsINC Database Search


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MMsINC code: MMs02343759

Type: Neutral
Formula: C₁₄H₁₆N₂

SMILES:

N(NCc1ccccc1)Cc1ccccc1

InChI:

InChI=1/C14H16N2/c1-3-7-13(8-4-1)11-15-16-12-14-9-5-2-6-10-14/h1-10,15-16H,11-12H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.0469 kcal/mol

Physical Properties
Molecular Weight: 212.296 g/mol	logS: -2.409	SlogP: 3.0138	Reactive groups: 1

Topological Properties
Globularity: 0.0324396	Sterimol/B1: 2.6915	Sterimol/B2: 3.40265	Sterimol/B3: 3.6174
Sterimol/B4: 3.61797	Sterimol/L: 16.3306

Surface and Volume Properties
Accessible surface: 483.174	Positive charged surface: 290.844	Negative charged surface: 192.33	Volume: 229
Hydrophobic surface: 438.673	Hydrophilic surface: 44.501

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

MMs02343760
NCID-ZINC01718376