MMsINC Database Search


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MMsINC code: MMs02885962

Type: Neutral
Formula: C₁₄H₁₆N₂

SMILES:

n1cc(ccc1)CNCCc1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.3601 kcal/mol

Physical Properties
Molecular Weight: 212.296 g/mol	logS: -1.69661	SlogP: 2.68027	Reactive groups: 0

Topological Properties
Globularity: 0.0359927	Sterimol/B1: 2.72969	Sterimol/B2: 3.37736	Sterimol/B3: 3.61391
Sterimol/B4: 3.81156	Sterimol/L: 16.3151

Surface and Volume Properties
Accessible surface: 475.401	Positive charged surface: 321.746	Negative charged surface: 153.655	Volume: 231.625
Hydrophobic surface: 438.286	Hydrophilic surface: 37.115

Pharmacophoric Properties
Hydrogen bond donors: 1	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

MMs02885963
PUBCHEM-ZINC02380270