MMsINC Database Search


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MMsINC code: MMs02177566

Type: Neutral
Formula: C₁₅H₁₅NO

SMILES:

O=C(c1c(cc(cc1C)C)C)c1cccnc1

InChI:

InChI=1/C15H15NO/c1-10-7-11(2)14(12(3)8-10)15(17)13-5-4-6-16-9-13/h4-9H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.2606 kcal/mol

Physical Properties
Molecular Weight: 225.291 g/mol	logS: -3.62131	SlogP: 3.23786	Reactive groups: 0

Topological Properties
Globularity: 0.146473	Sterimol/B1: 3.10959	Sterimol/B2: 4.54721	Sterimol/B3: 4.87141
Sterimol/B4: 4.92268	Sterimol/L: 13.5706

Surface and Volume Properties
Accessible surface: 449.002	Positive charged surface: 274.502	Negative charged surface: 174.5	Volume: 235.125
Hydrophobic surface: 409	Hydrophilic surface: 40.002

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.