MMsINC Database Search


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MMsINC code: MMs02676639

Type: Neutral
Formula: C₂₂H₁₉NO₂

SMILES:

O1C(C(NC1=O)Cc1ccccc1)(c1ccccc1)c1ccccc1

InChI:

InChI=1/C22H19NO2/c24-21-23-20(16-17-10-4-1-5-11-17)22(25-21,18-12-6-2-7-13-18)19-14-8-3-9-15-19/h1-15,20H,16H2,(H,23,24)/t20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.511 kcal/mol

Physical Properties
Molecular Weight: 329.399 g/mol	logS: -5.35394	SlogP: 4.59277	Reactive groups: 0

Topological Properties
Globularity: 0.285554	Sterimol/B1: 4.17764	Sterimol/B2: 4.22124	Sterimol/B3: 6.34332
Sterimol/B4: 7.23457	Sterimol/L: 14.3172

Surface and Volume Properties
Accessible surface: 567.604	Positive charged surface: 297.722	Negative charged surface: 269.883	Volume: 327.25
Hydrophobic surface: 494.324	Hydrophilic surface: 73.28

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.