MMsINC Database Search


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MMsINC code: MMs03217910

Type: Neutral
Formula: C₁₅H₁₆N₂

SMILES:

NC1CCN(c2c1cccc2)c1ccccc1

InChI:

InChI=1/C15H16N2/c16-14-10-11-17(12-6-2-1-3-7-12)15-9-5-4-8-13(14)15/h1-9,14H,10-11,16H2/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.6061 kcal/mol

Physical Properties
Molecular Weight: 224.307 g/mol	logS: -3.15168	SlogP: 3.3237	Reactive groups: 0

Topological Properties
Globularity: 0.124146	Sterimol/B1: 3.47973	Sterimol/B2: 3.89384	Sterimol/B3: 4.65933
Sterimol/B4: 5.30318	Sterimol/L: 12.6043

Surface and Volume Properties
Accessible surface: 445.202	Positive charged surface: 287.78	Negative charged surface: 157.423	Volume: 236.125
Hydrophobic surface: 387.611	Hydrophilic surface: 57.591

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs03217911
PUBCHEM-ZINC05162427