MMsINC Database Search


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MMsINC code: MMs01634162

Type: Neutral
Formula: C₂₆H₂₅NO₃

SMILES:

O1CCN(CC1)c1ccc(cc1)C(=O)\C=C\c1ccc(OCc2ccccc2)cc1

InChI:

InChI=1/C26H25NO3/c28-26(23-9-11-24(12-10-23)27-16-18-29-19-17-27)15-8-21-6-13-25(14-7-21)30-20-22-4-2-1-3-5-22/h1-15H,16-20H2/b15-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=186.002 kcal/mol

Physical Properties
Molecular Weight: 399.49 g/mol	logS: -6.00068	SlogP: 5.2647	Reactive groups: 1

Topological Properties
Globularity: 0.018478	Sterimol/B1: 3.58775	Sterimol/B2: 3.6123	Sterimol/B3: 3.67305
Sterimol/B4: 7.62718	Sterimol/L: 23.0914

Surface and Volume Properties
Accessible surface: 725.315	Positive charged surface: 441.878	Negative charged surface: 283.437	Volume: 402.75
Hydrophobic surface: 656.888	Hydrophilic surface: 68.427

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

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.