MMsINC Database Search


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MMsINC code: MMs00210226

Type: Neutral
Formula: C₂₆H₃₅NO₃

SMILES:

O1CCC(CC1(CC)C)(CCN(Cc1ccccc1)C(=O)C)c1ccc(OC)cc1

InChI:

InChI=1/C26H35NO3/c1-5-25(3)20-26(16-18-30-25,23-11-13-24(29-4)14-12-23)15-17-27(21(2)28)19-22-9-7-6-8-10-22/h6-14H,5,15-20H2,1-4H3/t25-,26-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=191.015 kcal/mol

Physical Properties
Molecular Weight: 409.57 g/mol	logS: -4.81423	SlogP: 5.6173	Reactive groups: 0

Topological Properties
Globularity: 0.207203	Sterimol/B1: 1.969	Sterimol/B2: 4.53272	Sterimol/B3: 5.3078
Sterimol/B4: 12.9541	Sterimol/L: 15.3528

Surface and Volume Properties
Accessible surface: 684.202	Positive charged surface: 465.332	Negative charged surface: 218.87	Volume: 426.375
Hydrophobic surface: 599.558	Hydrophilic surface: 84.644

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.