MMsINC Database Search


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MMsINC code: MMs00283263

Type: Neutral
Formula: C₂₆H₂₈N₂O₃

SMILES:

O(CC)c1c2c(cccc2)c(cc1)\C=C(\NC(=O)c1ccccc1)/C(=O)N(CC)CC

InChI:

InChI=1/C26H28N2O3/c1-4-28(5-2)26(30)23(27-25(29)19-12-8-7-9-13-19)18-20-16-17-24(31-6-3)22-15-11-10-14-21(20)22/h7-18H,4-6H2,1-3H3,(H,27,29)/b23-18-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=147.69 kcal/mol

Physical Properties
Molecular Weight: 416.521 g/mol	logS: -6.84675	SlogP: 4.8778	Reactive groups: 0

Topological Properties
Globularity: 0.105518	Sterimol/B1: 2.43148	Sterimol/B2: 6.04512	Sterimol/B3: 7.10344
Sterimol/B4: 8.16739	Sterimol/L: 17.0978

Surface and Volume Properties
Accessible surface: 719.297	Positive charged surface: 439.003	Negative charged surface: 271.383	Volume: 422.25
Hydrophobic surface: 612.867	Hydrophilic surface: 106.43

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.