MMsINC Database Search


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MMsINC code: MMs01706768

Type: Neutral
Formula: C₂₂H₂₃NO₂

SMILES:

O(C(CC)C(=O)NC(C)c1cc2c(cc1)cccc2)c1ccccc1

InChI:

InChI=1/C22H23NO2/c1-3-21(25-20-11-5-4-6-12-20)22(24)23-16(2)18-14-13-17-9-7-8-10-19(17)15-18/h4-16,21H,3H2,1-2H3,(H,23,24)/t16-,21+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.108 kcal/mol

Physical Properties
Molecular Weight: 333.431 g/mol	logS: -6.1098	SlogP: 4.9701	Reactive groups: 0

Topological Properties
Globularity: 0.102774	Sterimol/B1: 2.41571	Sterimol/B2: 4.28926	Sterimol/B3: 5.3445
Sterimol/B4: 6.17972	Sterimol/L: 18.083

Surface and Volume Properties
Accessible surface: 615.689	Positive charged surface: 353.257	Negative charged surface: 252.807	Volume: 342.5
Hydrophobic surface: 538.143	Hydrophilic surface: 77.546

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.