MMsINC Database Search


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MMsINC code: MMs00830937

Type: Neutral
Formula: C₂₂H₂₃NO₂

SMILES:

O(C(=O)c1cc(nc2c1cc(cc2)C)-c1ccc(cc1)C)CC(C)C

InChI:

InChI=1/C22H23NO2/c1-14(2)13-25-22(24)19-12-21(17-8-5-15(3)6-9-17)23-20-10-7-16(4)11-18(19)20/h5-12,14H,13H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.1239 kcal/mol

Physical Properties
Molecular Weight: 333.431 g/mol	logS: -6.42892	SlogP: 5.33144	Reactive groups: 0

Topological Properties
Globularity: 0.0228381	Sterimol/B1: 2.75306	Sterimol/B2: 3.33427	Sterimol/B3: 4.7041
Sterimol/B4: 9.6147	Sterimol/L: 15.5014

Surface and Volume Properties
Accessible surface: 640.959	Positive charged surface: 382.88	Negative charged surface: 247.459	Volume: 345.25
Hydrophobic surface: 550.705	Hydrophilic surface: 90.254

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.