MMsINC Database Search


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MMsINC code: MMs03577332

Type: Neutral
Formula: C₁₅H₁₃NO

SMILES:

o1c2c(nc1-c1ccc(cc1)CC)cccc2

InChI:

InChI=1/C15H13NO/c1-2-11-7-9-12(10-8-11)15-16-13-5-3-4-6-14(13)17-15/h3-10H,2H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.112 kcal/mol

Physical Properties
Molecular Weight: 223.275 g/mol	logS: -5.68969	SlogP: 4.05717	Reactive groups: 0

Topological Properties
Globularity: 0.0194639	Sterimol/B1: 2.02195	Sterimol/B2: 3.42936	Sterimol/B3: 3.9564
Sterimol/B4: 3.95834	Sterimol/L: 15.7886

Surface and Volume Properties
Accessible surface: 460.257	Positive charged surface: 273.429	Negative charged surface: 186.828	Volume: 226.875
Hydrophobic surface: 399.105	Hydrophilic surface: 61.152

Pharmacophoric Properties
Hydrogen bond donors: 0	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.