MMsINC Database Search


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MMsINC code: MMs02314362

Type: Neutral
Formula: C₁₇H₁₅NO

SMILES:

Oc1ccc2c(cccc2)c1CNc1ccccc1

InChI:

InChI=1/C17H15NO/c19-17-11-10-13-6-4-5-9-15(13)16(17)12-18-14-7-2-1-3-8-14/h1-11,18-19H,12H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.4911 kcal/mol

Physical Properties
Molecular Weight: 249.313 g/mol	logS: -4.46517	SlogP: 4.4239	Reactive groups: 0

Topological Properties
Globularity: 0.088999	Sterimol/B1: 3.60034	Sterimol/B2: 3.80306	Sterimol/B3: 4.62019
Sterimol/B4: 5.38491	Sterimol/L: 14.5117

Surface and Volume Properties
Accessible surface: 489.963	Positive charged surface: 265.646	Negative charged surface: 212.935	Volume: 256.125
Hydrophobic surface: 435.696	Hydrophilic surface: 54.267

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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.