MMsINC Database Search


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MMsINC code: MMs00521015

Type: Neutral
Formula: C₂₂H₁₉NO₂

SMILES:

O=C(C)c1ccc(cc1)C(=O)NC(c1ccccc1)c1ccccc1

InChI:

InChI=1/C22H19NO2/c1-16(24)17-12-14-20(15-13-17)22(25)23-21(18-8-4-2-5-9-18)19-10-6-3-7-11-19/h2-15,21H,1H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.911 kcal/mol

Physical Properties
Molecular Weight: 329.399 g/mol	logS: -5.37908	SlogP: 4.5041	Reactive groups: 0

Topological Properties
Globularity: 0.122581	Sterimol/B1: 3.623	Sterimol/B2: 4.75349	Sterimol/B3: 4.94946
Sterimol/B4: 6.55717	Sterimol/L: 15.6215

Surface and Volume Properties
Accessible surface: 606.272	Positive charged surface: 315.519	Negative charged surface: 290.753	Volume: 333.25
Hydrophobic surface: 536.873	Hydrophilic surface: 69.399

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.