MMsINC Database Search


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MMsINC code: MMs02310810

Type: Neutral
Formula: C₁₃H₁₆N₂

SMILES:

n1ccccc1CCn1c(ccc1C)C

InChI:

InChI=1/C13H16N2/c1-11-6-7-12(2)15(11)10-8-13-5-3-4-9-14-13/h3-7,9H,8,10H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.1033 kcal/mol

Physical Properties
Molecular Weight: 200.285 g/mol	logS: -1.07304	SlogP: 3.00901	Reactive groups: 0

Topological Properties
Globularity: 0.0635184	Sterimol/B1: 2.08461	Sterimol/B2: 2.23669	Sterimol/B3: 3.4045
Sterimol/B4: 7.02435	Sterimol/L: 13.2881

Surface and Volume Properties
Accessible surface: 439.315	Positive charged surface: 286.088	Negative charged surface: 153.227	Volume: 219.5
Hydrophobic surface: 424.189	Hydrophilic surface: 15.126

Pharmacophoric Properties
Hydrogen bond donors: 0	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.