MMsINC Database Search


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MMsINC code: MMs00612728

Type: Neutral
Formula: C₁₅H₁₅NO

SMILES:

Oc1cc(ccc1\C=N\c1ccc(cc1)C)C

InChI:

InChI=1/C15H15NO/c1-11-4-7-14(8-5-11)16-10-13-6-3-12(2)9-15(13)17/h3-10,17H,1-2H3/b16-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.4457 kcal/mol

Physical Properties
Molecular Weight: 225.291 g/mol	logS: -3.89551	SlogP: 3.75964	Reactive groups: 0

Topological Properties
Globularity: 0.0198395	Sterimol/B1: 2.54387	Sterimol/B2: 2.75558	Sterimol/B3: 3.62976
Sterimol/B4: 3.97847	Sterimol/L: 16.0349

Surface and Volume Properties
Accessible surface: 481.3	Positive charged surface: 292.984	Negative charged surface: 188.316	Volume: 237.25
Hydrophobic surface: 430.298	Hydrophilic surface: 51.002

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.