MMsINC Database Search


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MMsINC code: MMs02192348

Type: Neutral
Formula: C₁₄H₁₄N₂O

SMILES:

O=C(Nc1ccc(cc1)C)Nc1ccccc1

InChI:

InChI=1/C14H14N2O/c1-11-7-9-13(10-8-11)16-14(17)15-12-5-3-2-4-6-12/h2-10H,1H3,(H2,15,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.6736 kcal/mol

Physical Properties
Molecular Weight: 226.279 g/mol	logS: -3.72597	SlogP: 3.63902	Reactive groups: 0

Topological Properties
Globularity: 0.0301414	Sterimol/B1: 2.71238	Sterimol/B2: 2.90355	Sterimol/B3: 3.00685
Sterimol/B4: 4.92594	Sterimol/L: 15.54

Surface and Volume Properties
Accessible surface: 471.801	Positive charged surface: 280.328	Negative charged surface: 191.473	Volume: 228.25
Hydrophobic surface: 411.759	Hydrophilic surface: 60.042

Pharmacophoric Properties
Hydrogen bond donors: 2	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.