MMsINC Database Search


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MMsINC code: MMs02344794

Type: Neutral
Formula: C₁₅H₁₅NO

SMILES:

Oc1ccccc1\C=N\c1c(cccc1C)C

InChI:

InChI=1/C15H15NO/c1-11-6-5-7-12(2)15(11)16-10-13-8-3-4-9-14(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)=64.1054 kcal/mol

Physical Properties
Molecular Weight: 225.291 g/mol	logS: -3.26861	SlogP: 3.75964	Reactive groups: 0

Topological Properties
Globularity: 0.121868	Sterimol/B1: 2.26567	Sterimol/B2: 3.71284	Sterimol/B3: 4.00487
Sterimol/B4: 7.29466	Sterimol/L: 14.2034

Surface and Volume Properties
Accessible surface: 462.565	Positive charged surface: 273.682	Negative charged surface: 188.883	Volume: 236.875
Hydrophobic surface: 427.937	Hydrophilic surface: 34.628

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.