MMsINC Database Search


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MMsINC code: MMs02993357

Type: Neutral
Formula: C₁₃H₁₄N₂O

SMILES:

O1CCn2c(ncc2-c2ccc(cc2)C)C1

InChI:

InChI=1/C13H14N2O/c1-10-2-4-11(5-3-10)12-8-14-13-9-16-7-6-15(12)13/h2-5,8H,6-7,9H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.8656 kcal/mol

Physical Properties
Molecular Weight: 214.268 g/mol	logS: -2.84907	SlogP: 2.92152	Reactive groups: 0

Topological Properties
Globularity: 0.0275926	Sterimol/B1: 2.52657	Sterimol/B2: 2.87419	Sterimol/B3: 3.58616
Sterimol/B4: 5.30363	Sterimol/L: 13.3138

Surface and Volume Properties
Accessible surface: 424.271	Positive charged surface: 299.502	Negative charged surface: 124.768	Volume: 216
Hydrophobic surface: 370.238	Hydrophilic surface: 54.033

Pharmacophoric Properties
Hydrogen bond donors: 0	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: no related molecules available.