MMsINC Database Search


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MMsINC code: MMs03296548

Type: Neutral
Formula: C₁₃H₁₆N₂

SMILES:

n1n(C)c(cc1-c1ccccc1)C(C)C

InChI:

InChI=1/C13H16N2/c1-10(2)13-9-12(14-15(13)3)11-7-5-4-6-8-11/h4-10H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.7129 kcal/mol

Physical Properties
Molecular Weight: 200.285 g/mol	logS: -2.82704	SlogP: 3.5697	Reactive groups: 0

Topological Properties
Globularity: 0.0593409	Sterimol/B1: 2.2296	Sterimol/B2: 2.50313	Sterimol/B3: 4.28165
Sterimol/B4: 6.66155	Sterimol/L: 13.2343

Surface and Volume Properties
Accessible surface: 442.321	Positive charged surface: 288.915	Negative charged surface: 153.406	Volume: 221.875
Hydrophobic surface: 378.064	Hydrophilic surface: 64.257

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.