MMsINC Database Search


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MMsINC code: MMs00630100

Type: Neutral
Formula: C₂₂H₂₉NO₂

SMILES:

O(C(C)C)c1ccc(cc1)C(CC(=O)N(CC)CC)c1ccccc1

InChI:

InChI=1/C22H29NO2/c1-5-23(6-2)22(24)16-21(18-10-8-7-9-11-18)19-12-14-20(15-13-19)25-17(3)4/h7-15,17,21H,5-6,16H2,1-4H3/t21-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.2588 kcal/mol

Physical Properties
Molecular Weight: 339.479 g/mol	logS: -4.37009	SlogP: 4.8642	Reactive groups: 0

Topological Properties
Globularity: 0.122974	Sterimol/B1: 2.2342	Sterimol/B2: 2.87933	Sterimol/B3: 6.30179
Sterimol/B4: 8.452	Sterimol/L: 17.0307

Surface and Volume Properties
Accessible surface: 648.099	Positive charged surface: 435.044	Negative charged surface: 213.054	Volume: 366.75
Hydrophobic surface: 544.336	Hydrophilic surface: 103.763

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

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.