MMsINC Database Search


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MMsINC code: MMs02656245

Type: Neutral
Formula: C₁₄H₁₄N₂O

SMILES:

O=C(N(CC)c1ccccc1)c1ccncc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=131.603 kcal/mol

Physical Properties
Molecular Weight: 226.279 g/mol	logS: -2.31795	SlogP: 2.7483	Reactive groups: 0

Topological Properties
Globularity: 0.0429649	Sterimol/B1: 2.34462	Sterimol/B2: 2.47849	Sterimol/B3: 3.52895
Sterimol/B4: 6.48341	Sterimol/L: 13.5275

Surface and Volume Properties
Accessible surface: 432.498	Positive charged surface: 281.546	Negative charged surface: 150.952	Volume: 227.375
Hydrophobic surface: 374.668	Hydrophilic surface: 57.83

Pharmacophoric Properties
Hydrogen bond donors: 0	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.