MMsINC Database Search


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MMsINC code: MMs00904406

Type: Neutral
Formula: C₂₂H₂₇NO₃

SMILES:

O(Cc1ccccc1)c1cc(ccc1)CNCC1CCC(CC1)C(O)=O

InChI:

InChI=1/C22H27NO3/c24-22(25)20-11-9-17(10-12-20)14-23-15-19-7-4-8-21(13-19)26-16-18-5-2-1-3-6-18/h1-8,13,17,20,23H,9-12,14-16H2,(H,24,25)/t17-,20-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.0666 kcal/mol

Physical Properties
Molecular Weight: 353.462 g/mol	logS: -3.72823	SlogP: 4.779	Reactive groups: 0

Topological Properties
Globularity: 0.0641627	Sterimol/B1: 2.84391	Sterimol/B2: 3.63185	Sterimol/B3: 4.44716
Sterimol/B4: 7.50795	Sterimol/L: 19.9485

Surface and Volume Properties
Accessible surface: 679.223	Positive charged surface: 446.416	Negative charged surface: 232.808	Volume: 362.25
Hydrophobic surface: 565.312	Hydrophilic surface: 113.911

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.