MMsINC Database Search


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MMsINC code: MMs00195500

Type: Neutral
Formula: C₂₆H₃₅NO₃

SMILES:

O1CCC(CC1(C)C)(Cc1ccccc1)CCN(Cc1ccc(OC)cc1)C(=O)C

InChI:

InChI=1/C26H35NO3/c1-21(28)27(19-23-10-12-24(29-4)13-11-23)16-14-26(15-17-30-25(2,3)20-26)18-22-8-6-5-7-9-22/h5-13H,14-20H2,1-4H3/t26-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=216.453 kcal/mol

Physical Properties
Molecular Weight: 409.57 g/mol	logS: -5.12768	SlogP: 5.51827	Reactive groups: 0

Topological Properties
Globularity: 0.0976929	Sterimol/B1: 2.41789	Sterimol/B2: 2.69739	Sterimol/B3: 5.10935
Sterimol/B4: 9.58164	Sterimol/L: 18.2541

Surface and Volume Properties
Accessible surface: 657.073	Positive charged surface: 437.154	Negative charged surface: 219.918	Volume: 421.625
Hydrophobic surface: 583.933	Hydrophilic surface: 73.14

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.