MMsINC Database Search


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MMsINC code: MMs00733198

Type: Neutral
Formula: C₁₅H₁₅NO

SMILES:

O=C(N)c1ccccc1CCc1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.523 kcal/mol

Physical Properties
Molecular Weight: 225.291 g/mol	logS: -4.1283	SlogP: 2.57064	Reactive groups: 0

Topological Properties
Globularity: 0.0289705	Sterimol/B1: 2.6963	Sterimol/B2: 2.94645	Sterimol/B3: 4.61902
Sterimol/B4: 4.9793	Sterimol/L: 14.1988

Surface and Volume Properties
Accessible surface: 451.204	Positive charged surface: 260.688	Negative charged surface: 190.516	Volume: 232.5
Hydrophobic surface: 373.626	Hydrophilic surface: 77.578

Pharmacophoric Properties
Hydrogen bond donors: 1	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.