MMsINC Database Search


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MMsINC code: MMs02196290

Type: Neutral
Formula: C₁₃H₁₄N₂O₂

SMILES:

O1CCn2c(ncc2-c2ccc(OC)cc2)C1

InChI:

InChI=1/C13H14N2O2/c1-16-11-4-2-10(3-5-11)12-8-14-13-9-17-7-6-15(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)=64.3639 kcal/mol

Physical Properties
Molecular Weight: 230.267 g/mol	logS: -2.42553	SlogP: 2.6217	Reactive groups: 0

Topological Properties
Globularity: 0.0257094	Sterimol/B1: 2.48139	Sterimol/B2: 2.97991	Sterimol/B3: 3.35475
Sterimol/B4: 5.85463	Sterimol/L: 14.1857

Surface and Volume Properties
Accessible surface: 432.595	Positive charged surface: 329.318	Negative charged surface: 103.277	Volume: 223.125
Hydrophobic surface: 368.961	Hydrophilic surface: 63.634

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.