MMsINC Database Search


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MMsINC code: MMs01466820

Type: Neutral
Formula: C₂₂H₂₅NO₄

SMILES:

O1CCC(OC(=O)c2c3CC(CCc3nc3c2cccc3)C(C)(C)C)C1=O

InChI:

InChI=1/C22H25NO4/c1-22(2,3)13-8-9-17-15(12-13)19(14-6-4-5-7-16(14)23-17)21(25)27-18-10-11-26-20(18)24/h4-7,13,18H,8-12H2,1-3H3/t13-,18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.452 kcal/mol

Physical Properties
Molecular Weight: 367.445 g/mol	logS: -6.26362	SlogP: 3.85804	Reactive groups: 0

Topological Properties
Globularity: 0.0959737	Sterimol/B1: 3.50641	Sterimol/B2: 3.71666	Sterimol/B3: 6.77864
Sterimol/B4: 6.85677	Sterimol/L: 14.074

Surface and Volume Properties
Accessible surface: 599.908	Positive charged surface: 383.511	Negative charged surface: 210.367	Volume: 357.125
Hydrophobic surface: 462.988	Hydrophilic surface: 136.92

Pharmacophoric Properties
Hydrogen bond donors: 0	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.