MMsINC Database Search


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MMsINC code: MMs02389339

Type: Neutral
Formula: C₁₃H₁₄N₂O

SMILES:

Oc1ccc(Nc2cc(C)c(N)cc2)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.6644 kcal/mol

Physical Properties
Molecular Weight: 214.268 g/mol	logS: -2.5246	SlogP: 3.02642	Reactive groups: 0

Topological Properties
Globularity: 0.0594342	Sterimol/B1: 2.13428	Sterimol/B2: 2.29494	Sterimol/B3: 3.65558
Sterimol/B4: 6.56066	Sterimol/L: 13.4071

Surface and Volume Properties
Accessible surface: 436.496	Positive charged surface: 274.529	Negative charged surface: 161.967	Volume: 216.5
Hydrophobic surface: 314.199	Hydrophilic surface: 122.297

Pharmacophoric Properties
Hydrogen bond donors: 3	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.