MMsINC Database Search


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MMsINC code: MMs02119160

Type: Neutral
Formula: C₁₇H₁₅NO

SMILES:

O(Cc1ccccc1)c1cc2c(nc1C)cccc2

InChI:

InChI=1/C17H15NO/c1-13-17(19-12-14-7-3-2-4-8-14)11-15-9-5-6-10-16(15)18-13/h2-11H,12H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.938 kcal/mol

Physical Properties
Molecular Weight: 249.313 g/mol	logS: -4.10509	SlogP: 4.38862	Reactive groups: 0

Topological Properties
Globularity: 0.0574387	Sterimol/B1: 2.25299	Sterimol/B2: 3.61424	Sterimol/B3: 3.6212
Sterimol/B4: 7.26594	Sterimol/L: 16.2222

Surface and Volume Properties
Accessible surface: 503.62	Positive charged surface: 290.898	Negative charged surface: 207.131	Volume: 259.75
Hydrophobic surface: 481.714	Hydrophilic surface: 21.906

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.