MMsINC Database Search


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MMsINC code: MMs02141732

Type: Neutral
Formula: C₁₄H₁₄N₂O

SMILES:

O=C(Nc1nccc(c1)CC)c1ccccc1

InChI:

InChI=1/C14H14N2O/c1-2-11-8-9-15-13(10-11)16-14(17)12-6-4-3-5-7-12/h3-10H,2H2,1H3,(H,15,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.4966 kcal/mol

Physical Properties
Molecular Weight: 226.279 g/mol	logS: -3.39713	SlogP: 2.89627	Reactive groups: 0

Topological Properties
Globularity: 0.0216948	Sterimol/B1: 2.09781	Sterimol/B2: 2.91606	Sterimol/B3: 3.48671
Sterimol/B4: 6.11003	Sterimol/L: 15.1042

Surface and Volume Properties
Accessible surface: 470.893	Positive charged surface: 293.247	Negative charged surface: 177.647	Volume: 230.625
Hydrophobic surface: 393.062	Hydrophilic surface: 77.831

Pharmacophoric Properties
Hydrogen bond donors: 1	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.