MMsINC Database Search


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MMsINC code: MMs01389175

Type: Neutral
Formula: C₁₄H₁₄N₂O

SMILES:

O=C(Nc1cc(ccc1)C)c1ccccc1N

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.768 kcal/mol

Physical Properties
Molecular Weight: 226.279 g/mol	logS: -3.54967	SlogP: 2.82952	Reactive groups: 0

Topological Properties
Globularity: 0.0314327	Sterimol/B1: 2.27654	Sterimol/B2: 3.11985	Sterimol/B3: 3.50531
Sterimol/B4: 5.41076	Sterimol/L: 14.6198

Surface and Volume Properties
Accessible surface: 456.504	Positive charged surface: 274.281	Negative charged surface: 182.223	Volume: 227.75
Hydrophobic surface: 376.996	Hydrophilic surface: 79.508

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.