MMsINC Database Search


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MMsINC code: MMs03377655

Type: Neutral
Formula: C₁₅H₁₅NO

SMILES:

O=Cc1ccccc1-c1ccccc1CCN

InChI:

InChI=1/C15H15NO/c16-10-9-12-5-1-3-7-14(12)15-8-4-2-6-13(15)11-17/h1-8,11H,9-10,16H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.268 kcal/mol

Physical Properties
Molecular Weight: 225.291 g/mol	logS: -3.54376	SlogP: 2.66727	Reactive groups: 1

Topological Properties
Globularity: 0.319463	Sterimol/B1: 3.55405	Sterimol/B2: 3.75392	Sterimol/B3: 5.07931
Sterimol/B4: 6.57326	Sterimol/L: 12.1469

Surface and Volume Properties
Accessible surface: 444.716	Positive charged surface: 274.739	Negative charged surface: 168.593	Volume: 235
Hydrophobic surface: 326.848	Hydrophilic surface: 117.868

Pharmacophoric Properties
Hydrogen bond donors: 1	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

MMs03377656
PUBCHEM-ZINC05764185