MMsINC Database Search


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MMsINC code: MMs01128919

Type: Neutral
Formula: C₁₄H₁₄N₂O

SMILES:

O=C(N(Cc1ccccc1)C)c1ccncc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.2747 kcal/mol

Physical Properties
Molecular Weight: 226.279 g/mol	logS: -1.93478	SlogP: 2.6202	Reactive groups: 0

Topological Properties
Globularity: 0.105489	Sterimol/B1: 2.28007	Sterimol/B2: 3.04954	Sterimol/B3: 4.11748
Sterimol/B4: 5.9303	Sterimol/L: 13.1414

Surface and Volume Properties
Accessible surface: 440.534	Positive charged surface: 301.844	Negative charged surface: 138.69	Volume: 230.375
Hydrophobic surface: 391.505	Hydrophilic surface: 49.029

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.