MMsINC Database Search


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MMsINC code: MMs02708106

Type: Neutral
Formula: C₁₄H₁₆N₂

SMILES:

n1cc(ccc1)CNc1ccc(cc1)CC

InChI:

InChI=1/C14H16N2/c1-2-12-5-7-14(8-6-12)16-11-13-4-3-9-15-10-13/h3-10,16H,2,11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.0506 kcal/mol

Physical Properties
Molecular Weight: 212.296 g/mol	logS: -2.68024	SlogP: 3.52247	Reactive groups: 0

Topological Properties
Globularity: 0.0592437	Sterimol/B1: 2.87833	Sterimol/B2: 3.18398	Sterimol/B3: 4.14558
Sterimol/B4: 4.27364	Sterimol/L: 16.2309

Surface and Volume Properties
Accessible surface: 467.959	Positive charged surface: 319.526	Negative charged surface: 148.433	Volume: 231.125
Hydrophobic surface: 410.249	Hydrophilic surface: 57.71

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.