MMsINC Database Search


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MMsINC code: MMs00605048

Type: Neutral
Formula: C₂₃H₁₇NO₂

SMILES:

O(C(=O)c1cc(nc2c1cccc2)-c1ccccc1)Cc1ccccc1

InChI:

InChI=1/C23H17NO2/c25-23(26-16-17-9-3-1-4-10-17)20-15-22(18-11-5-2-6-12-18)24-21-14-8-7-13-19(20)21/h1-15H,16H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.163 kcal/mol

Physical Properties
Molecular Weight: 339.394 g/mol	logS: -6.51823	SlogP: 5.5252	Reactive groups: 0

Topological Properties
Globularity: 0.0437158	Sterimol/B1: 3.59873	Sterimol/B2: 3.77224	Sterimol/B3: 6.41272
Sterimol/B4: 7.79571	Sterimol/L: 15.264

Surface and Volume Properties
Accessible surface: 620.656	Positive charged surface: 329.289	Negative charged surface: 280.872	Volume: 337.25
Hydrophobic surface: 567.61	Hydrophilic surface: 53.046

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.