MMsINC Database Search


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MMsINC code: MMs02296343

Type: Neutral
Formula: C₁₂H₁₆N₂

SMILES:

N(CCc1ccccc1)CC#CCN

InChI:

InChI=1/C12H16N2/c13-9-4-5-10-14-11-8-12-6-2-1-3-7-12/h1-3,6-7,14H,8-11,13H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=18.2915 kcal/mol

Physical Properties
Molecular Weight: 188.274 g/mol	logS: -1.80645	SlogP: 0.780778	Reactive groups: 0

Topological Properties
Globularity: 0.0393549	Sterimol/B1: 3.08862	Sterimol/B2: 3.38032	Sterimol/B3: 3.57477
Sterimol/B4: 3.58196	Sterimol/L: 16.3292

Surface and Volume Properties
Accessible surface: 473.581	Positive charged surface: 318.974	Negative charged surface: 154.607	Volume: 213.375
Hydrophobic surface: 325.808	Hydrophilic surface: 147.773

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

MMs02296344
NCID-ZINC01658426