MMsINC Database Search


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MMsINC code: MMs02693307

Type: Neutral
Formula: C₁₅H₁₅NO

SMILES:

O=C(NCC)c1ccccc1-c1ccccc1

InChI:

InChI=1/C15H15NO/c1-2-16-15(17)14-11-7-6-10-13(14)12-8-4-3-5-9-12/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)=63.9649 kcal/mol

Physical Properties
Molecular Weight: 225.291 g/mol	logS: -4.2846	SlogP: 3.1033	Reactive groups: 0

Topological Properties
Globularity: 0.081183	Sterimol/B1: 3.01881	Sterimol/B2: 3.48425	Sterimol/B3: 3.64179
Sterimol/B4: 7.21551	Sterimol/L: 12.3454

Surface and Volume Properties
Accessible surface: 460.085	Positive charged surface: 289.793	Negative charged surface: 167.791	Volume: 235.875
Hydrophobic surface: 414.524	Hydrophilic surface: 45.561

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.