MMsINC Database Search


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MMsINC code: MMs01754996

Type: Neutral
Formula: C₂₂H₃₃NO₂

SMILES:

O1CCC(CC1C(C)C)(CC(=O)N1CCCCC1)c1ccc(cc1)C

InChI:

InChI=1/C22H33NO2/c1-17(2)20-15-22(11-14-25-20,19-9-7-18(3)8-10-19)16-21(24)23-12-5-4-6-13-23/h7-10,17,20H,4-6,11-16H2,1-3H3/t20-,22-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.6466 kcal/mol

Physical Properties
Molecular Weight: 343.511 g/mol	logS: -3.77137	SlogP: 4.47042	Reactive groups: 0

Topological Properties
Globularity: 0.160659	Sterimol/B1: 2.10065	Sterimol/B2: 3.28048	Sterimol/B3: 5.63963
Sterimol/B4: 9.56971	Sterimol/L: 15.8379

Surface and Volume Properties
Accessible surface: 621.022	Positive charged surface: 479.827	Negative charged surface: 141.194	Volume: 364.125
Hydrophobic surface: 569.916	Hydrophilic surface: 51.106

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.