MMsINC Database Search


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MMsINC code: MMs00753592

Type: Neutral
Formula: C₁₅H₁₅NO

SMILES:

O=C(Nc1ccccc1)c1ccc(cc1)CC

InChI:

InChI=1/C15H15NO/c1-2-12-8-10-13(11-9-12)15(17)16-14-6-4-3-5-7-14/h3-11H,2H2,1H3,(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.2416 kcal/mol

Physical Properties
Molecular Weight: 225.291 g/mol	logS: -4.34401	SlogP: 3.50127	Reactive groups: 0

Topological Properties
Globularity: 0.0258107	Sterimol/B1: 2.27142	Sterimol/B2: 3.26174	Sterimol/B3: 3.63077
Sterimol/B4: 4.48969	Sterimol/L: 16.2998

Surface and Volume Properties
Accessible surface: 471.846	Positive charged surface: 271.941	Negative charged surface: 199.905	Volume: 236.375
Hydrophobic surface: 411.708	Hydrophilic surface: 60.138

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.