MMsINC Database Search


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MMsINC code: MMs00491196

Type: Neutral
Formula: C₂₂H₃₅NO₂

SMILES:

O(C)c1ccc(NC(=O)C2CC(CC(C2)C(C)(C)C)C(C)(C)C)cc1

InChI:

InChI=1/C22H35NO2/c1-21(2,3)16-12-15(13-17(14-16)22(4,5)6)20(24)23-18-8-10-19(25-7)11-9-18/h8-11,15-17H,12-14H2,1-7H3,(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)=126.348 kcal/mol

Physical Properties
Molecular Weight: 345.527 g/mol	logS: -7.61363	SlogP: 5.7584	Reactive groups: 0

Topological Properties
Globularity: 0.0796207	Sterimol/B1: 2.25753	Sterimol/B2: 3.09684	Sterimol/B3: 5.27081
Sterimol/B4: 7.93599	Sterimol/L: 17.966

Surface and Volume Properties
Accessible surface: 629.613	Positive charged surface: 444.187	Negative charged surface: 185.426	Volume: 374.75
Hydrophobic surface: 491.529	Hydrophilic surface: 138.084

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.