MMsINC Database Search


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MMsINC code: MMs02344793

Type: Neutral
Formula: C₁₅H₁₅NO

SMILES:

Oc1ccccc1\C=N\c1cccc(C)c1C

InChI:

InChI=1/C15H15NO/c1-11-6-5-8-14(12(11)2)16-10-13-7-3-4-9-15(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)=70.1761 kcal/mol

Physical Properties
Molecular Weight: 225.291 g/mol	logS: -3.58206	SlogP: 3.75964	Reactive groups: 0

Topological Properties
Globularity: 0.0539624	Sterimol/B1: 2.48105	Sterimol/B2: 3.03228	Sterimol/B3: 3.75182
Sterimol/B4: 5.61725	Sterimol/L: 14.5744

Surface and Volume Properties
Accessible surface: 458.829	Positive charged surface: 283.726	Negative charged surface: 175.103	Volume: 238.125
Hydrophobic surface: 415.024	Hydrophilic surface: 43.805

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.