MMsINC Database Search


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MMsINC code: MMs01755034

Type: Neutral
Formula: C₂₁H₃₃NO₂

SMILES:

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

InChI:

InChI=1/C21H33NO2/c1-6-22(7-2)20(23)15-21(18-10-8-17(5)9-11-18)12-13-24-19(14-21)16(3)4/h8-11,16,19H,6-7,12-15H2,1-5H3/t19-,21+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.1692 kcal/mol

Physical Properties
Molecular Weight: 331.5 g/mol	logS: -3.67164	SlogP: 4.32632	Reactive groups: 0

Topological Properties
Globularity: 0.31848	Sterimol/B1: 2.74553	Sterimol/B2: 3.11288	Sterimol/B3: 6.5506
Sterimol/B4: 9.14205	Sterimol/L: 13.9385

Surface and Volume Properties
Accessible surface: 607.996	Positive charged surface: 445.757	Negative charged surface: 162.239	Volume: 364.25
Hydrophobic surface: 519.656	Hydrophilic surface: 88.34

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.