MMsINC Database Search


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MMsINC code: MMs00459454

Type: Neutral
Formula: C₁₅H₁₃NO

SMILES:

o1c2c(nc1-c1ccc(cc1)C)cccc2C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.946 kcal/mol

Physical Properties
Molecular Weight: 223.275 g/mol	logS: -5.33494	SlogP: 4.11164	Reactive groups: 0

Topological Properties
Globularity: 0.00742059	Sterimol/B1: 2.51217	Sterimol/B2: 2.51273	Sterimol/B3: 3.941
Sterimol/B4: 4.85487	Sterimol/L: 14.6736

Surface and Volume Properties
Accessible surface: 466.49	Positive charged surface: 271.179	Negative charged surface: 195.311	Volume: 229.875
Hydrophobic surface: 430.8	Hydrophilic surface: 35.69

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.