MMsINC Database Search


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MMsINC code: MMs02110849

Type: Neutral
Formula: C₂₆H₂₇NO₂

SMILES:

O(c1ccc(cc1)CNC(=O)\C=C\c1ccc(cc1)CC(C)C)c1ccccc1

InChI:

InChI=1/C26H27NO2/c1-20(2)18-22-10-8-21(9-11-22)14-17-26(28)27-19-23-12-15-25(16-13-23)29-24-6-4-3-5-7-24/h3-17,20H,18-19H2,1-2H3,(H,27,28)/b17-14+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.1244 kcal/mol

Physical Properties
Molecular Weight: 385.507 g/mol	logS: -7.60702	SlogP: 6.27337	Reactive groups: 0

Topological Properties
Globularity: 0.026991	Sterimol/B1: 2.83435	Sterimol/B2: 3.31584	Sterimol/B3: 4.65873
Sterimol/B4: 7.82432	Sterimol/L: 22.5618

Surface and Volume Properties
Accessible surface: 745.527	Positive charged surface: 445.83	Negative charged surface: 299.697	Volume: 406.375
Hydrophobic surface: 650.079	Hydrophilic surface: 95.448

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.