MMsINC Database Search


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MMsINC code: MMs00446152

Type: Neutral
Formula: C₂₂H₁₉NO₂

SMILES:

OC=1c2c3n(c4CCCCc4c3ccc2)C(=O)C=1Cc1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.1967 kcal/mol

Physical Properties
Molecular Weight: 329.399 g/mol	logS: -5.18617	SlogP: 4.68561	Reactive groups: 0

Topological Properties
Globularity: 0.0927474	Sterimol/B1: 2.29512	Sterimol/B2: 3.48416	Sterimol/B3: 5.43147
Sterimol/B4: 7.82105	Sterimol/L: 14.4301

Surface and Volume Properties
Accessible surface: 554.493	Positive charged surface: 357.857	Negative charged surface: 190.481	Volume: 321.375
Hydrophobic surface: 504.274	Hydrophilic surface: 50.219

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: 0

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Ions/Tautomers related molecules: no related molecules available.