MMsINC Database Search


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MMsINC code: MMs02819622

Type: Neutral
Formula: C₁₇H₁₅NO

SMILES:

O=C/1c2c(CCC\C\1=C/c1ncccc1)cccc2

InChI:

InChI=1/C17H15NO/c19-17-14(12-15-9-3-4-11-18-15)8-5-7-13-6-1-2-10-16(13)17/h1-4,6,9-12H,5,7-8H2/b14-12-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.5083 kcal/mol

Physical Properties
Molecular Weight: 249.313 g/mol	logS: -3.76234	SlogP: 3.68417	Reactive groups: 1

Topological Properties
Globularity: 0.0960096	Sterimol/B1: 2.14674	Sterimol/B2: 2.68266	Sterimol/B3: 4.74652
Sterimol/B4: 7.60968	Sterimol/L: 12.5047

Surface and Volume Properties
Accessible surface: 457.465	Positive charged surface: 266.44	Negative charged surface: 191.024	Volume: 251.375
Hydrophobic surface: 424.771	Hydrophilic surface: 32.694

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.