MMsINC Database Search


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MMsINC code: MMs00458001

Type: Neutral
Formula: C₁₇H₁₅NO₂

SMILES:

O(C)C=1c2c(NC(=O)C=1Cc1ccccc1)cccc2

InChI:

InChI=1/C17H15NO2/c1-20-16-13-9-5-6-10-15(13)18-17(19)14(16)11-12-7-3-2-4-8-12/h2-10H,11H2,1H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.4481 kcal/mol

Physical Properties
Molecular Weight: 265.312 g/mol	logS: -4.14056	SlogP: 3.23887	Reactive groups: 0

Topological Properties
Globularity: 0.151203	Sterimol/B1: 2.49899	Sterimol/B2: 2.97433	Sterimol/B3: 4.61315
Sterimol/B4: 7.25098	Sterimol/L: 13.5329

Surface and Volume Properties
Accessible surface: 485.461	Positive charged surface: 303.608	Negative charged surface: 181.852	Volume: 261.875
Hydrophobic surface: 427.084	Hydrophilic surface: 58.377

Pharmacophoric Properties
Hydrogen bond donors: 1	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.