MMsINC Database Search


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MMsINC code: MMs01011662

Type: Neutral
Formula: C₁₈H₁₅NO₂

SMILES:

O=C1C(\C(=N\C(C)c2ccccc2)\C1=O)c1ccccc1

InChI:

InChI=1/C18H15NO2/c1-12(13-8-4-2-5-9-13)19-16-15(17(20)18(16)21)14-10-6-3-7-11-14/h2-12,15H,1H3/b19-16-/t12-,15+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.349 kcal/mol

Physical Properties
Molecular Weight: 277.323 g/mol	logS: -4.62724	SlogP: 3.2197	Reactive groups: 0

Topological Properties
Globularity: 0.128614	Sterimol/B1: 1.969	Sterimol/B2: 3.66058	Sterimol/B3: 4.91574
Sterimol/B4: 7.4973	Sterimol/L: 15.5089

Surface and Volume Properties
Accessible surface: 531.901	Positive charged surface: 255.919	Negative charged surface: 259.889	Volume: 276.625
Hydrophobic surface: 415.471	Hydrophilic surface: 116.43

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.