MMsINC Database Search


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MMsINC code: MMs01161201

Type: Neutral
Formula: C₂₆H₂₈N₂O₂

SMILES:

O(CC)c1ccc(NC(=O)N(C\C=C\c2ccccc2)c2ccc(cc2)CC)cc1

InChI:

InChI=1/C26H28N2O2/c1-3-21-12-16-24(17-13-21)28(20-8-11-22-9-6-5-7-10-22)26(29)27-23-14-18-25(19-15-23)30-4-2/h5-19H,3-4,20H2,1-2H3,(H,27,29)/b11-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.615 kcal/mol

Physical Properties
Molecular Weight: 400.522 g/mol	logS: -6.78651	SlogP: 6.39957	Reactive groups: 0

Topological Properties
Globularity: 0.109904	Sterimol/B1: 2.33933	Sterimol/B2: 3.34404	Sterimol/B3: 5.05082
Sterimol/B4: 14.8725	Sterimol/L: 16.8123

Surface and Volume Properties
Accessible surface: 762.194	Positive charged surface: 479.023	Negative charged surface: 283.171	Volume: 418.625
Hydrophobic surface: 670.973	Hydrophilic surface: 91.221

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.