MMsINC Database Search


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MMsINC code: MMs02319627

Type: Neutral
Formula: C₁₅H₁₅NO

SMILES:

O=C(CCCc1ncccc1)c1ccccc1

InChI:

InChI=1/C15H15NO/c17-15(13-7-2-1-3-8-13)11-6-10-14-9-4-5-12-16-14/h1-5,7-9,12H,6,10-11H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.8935 kcal/mol

Physical Properties
Molecular Weight: 225.291 g/mol	logS: -2.49763	SlogP: 3.28717	Reactive groups: 0

Topological Properties
Globularity: 0.0287831	Sterimol/B1: 2.85639	Sterimol/B2: 2.89999	Sterimol/B3: 3.46053
Sterimol/B4: 4.03552	Sterimol/L: 16.5012

Surface and Volume Properties
Accessible surface: 483.153	Positive charged surface: 300.062	Negative charged surface: 183.092	Volume: 235.25
Hydrophobic surface: 443.824	Hydrophilic surface: 39.329

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.