MMsINC Database Search


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MMsINC code: MMs01690759

Type: Neutral
Formula: C₂₂H₂₉NO₃

SMILES:

O(CC)c1cc(ccc1OCC)C(NC(=O)CC(C)c1ccccc1)C

InChI:

InChI=1/C22H29NO3/c1-5-25-20-13-12-19(15-21(20)26-6-2)17(4)23-22(24)14-16(3)18-10-8-7-9-11-18/h7-13,15-17H,5-6,14H2,1-4H3,(H,23,24)/t16-,17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.2362 kcal/mol

Physical Properties
Molecular Weight: 355.478 g/mol	logS: -4.83991	SlogP: 4.9505	Reactive groups: 0

Topological Properties
Globularity: 0.0813633	Sterimol/B1: 2.5525	Sterimol/B2: 4.25839	Sterimol/B3: 5.01949
Sterimol/B4: 9.19018	Sterimol/L: 18.78

Surface and Volume Properties
Accessible surface: 707.966	Positive charged surface: 476.601	Negative charged surface: 231.365	Volume: 375.75
Hydrophobic surface: 582.697	Hydrophilic surface: 125.269

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.