MMsINC Database Search


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MMsINC code: MMs02300528

Type: Neutral
Formula: C₂₂H₁₉NO₂

SMILES:

O=C(CN(C(=O)c1ccccc1)C)c1ccc(cc1)-c1ccccc1

InChI:

InChI=1/C22H19NO2/c1-23(22(25)20-10-6-3-7-11-20)16-21(24)19-14-12-18(13-15-19)17-8-4-2-5-9-17/h2-15H,16H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=124.575 kcal/mol

Physical Properties
Molecular Weight: 329.399 g/mol	logS: -5.95065	SlogP: 4.3085	Reactive groups: 0

Topological Properties
Globularity: 0.0297653	Sterimol/B1: 2.2933	Sterimol/B2: 2.52338	Sterimol/B3: 4.78131
Sterimol/B4: 5.00361	Sterimol/L: 20.7299

Surface and Volume Properties
Accessible surface: 597.617	Positive charged surface: 321.875	Negative charged surface: 264.81	Volume: 331.375
Hydrophobic surface: 539.705	Hydrophilic surface: 57.912

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.