MMsINC Database Search


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MMsINC code: MMs02318497

Type: Neutral
Formula: C₁₁H₁₄N₂

SMILES:

[nH]1c2c(cc(N)cc2)c(CC)c1C

InChI:

InChI=1/C11H14N2/c1-3-9-7(2)13-11-5-4-8(12)6-10(9)11/h4-6,13H,3,12H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.6929 kcal/mol

Physical Properties
Molecular Weight: 174.247 g/mol	logS: -2.38474	SlogP: 2.62089	Reactive groups: 0

Topological Properties
Globularity: 0.056462	Sterimol/B1: 2.06858	Sterimol/B2: 2.41428	Sterimol/B3: 3.48351
Sterimol/B4: 6.46535	Sterimol/L: 11.1783

Surface and Volume Properties
Accessible surface: 390.086	Positive charged surface: 261.521	Negative charged surface: 123.721	Volume: 187.5
Hydrophobic surface: 277.93	Hydrophilic surface: 112.156

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 0	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.