MMsINC Database Search


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MMsINC code: MMs00638385

Type: Neutral
Formula: C₂₂H₂₇NO₃

SMILES:

O1CCN(CC1)C(=O)CC(c1ccc(OC(C)C)cc1)c1ccccc1

InChI:

InChI=1/C22H27NO3/c1-17(2)26-20-10-8-19(9-11-20)21(18-6-4-3-5-7-18)16-22(24)23-12-14-25-15-13-23/h3-11,17,21H,12-16H2,1-2H3/t21-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.814 kcal/mol

Physical Properties
Molecular Weight: 353.462 g/mol	logS: -4.00715	SlogP: 3.8546	Reactive groups: 0

Topological Properties
Globularity: 0.0886082	Sterimol/B1: 3.60069	Sterimol/B2: 4.21296	Sterimol/B3: 4.9832
Sterimol/B4: 7.53893	Sterimol/L: 17.7763

Surface and Volume Properties
Accessible surface: 651.549	Positive charged surface: 459.181	Negative charged surface: 192.368	Volume: 361.875
Hydrophobic surface: 572.81	Hydrophilic surface: 78.739

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.