MMsINC Database Search


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MMsINC code: MMs02906517

Type: Neutral
Formula: C₂₂H₂₉NO₂

SMILES:

O(CCCC(=O)NCc1ccccc1)c1ccc(cc1)C(CC)(C)C

InChI:

InChI=1/C22H29NO2/c1-4-22(2,3)19-12-14-20(15-13-19)25-16-8-11-21(24)23-17-18-9-6-5-7-10-18/h5-7,9-10,12-15H,4,8,11,16-17H2,1-3H3,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.6452 kcal/mol

Physical Properties
Molecular Weight: 339.479 g/mol	logS: -5.99422	SlogP: 5.116	Reactive groups: 0

Topological Properties
Globularity: 0.0260339	Sterimol/B1: 2.57483	Sterimol/B2: 3.62405	Sterimol/B3: 3.62426
Sterimol/B4: 6.96515	Sterimol/L: 21.4129

Surface and Volume Properties
Accessible surface: 683.226	Positive charged surface: 449.572	Negative charged surface: 233.655	Volume: 367.125
Hydrophobic surface: 569.037	Hydrophilic surface: 114.189

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.