MMsINC Database Search


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MMsINC code: MMs02947139

Type: Neutral
Formula: C₂₇H₂₆N₂O₄

SMILES:

O(C)c1cc(NC(=O)c2cc(nc3c2cccc3)-c2cc(OC(C)C)ccc2)ccc1OC

InChI:

InChI=1/C27H26N2O4/c1-17(2)33-20-9-7-8-18(14-20)24-16-22(21-10-5-6-11-23(21)29-24)27(30)28-19-12-13-25(31-3)26(15-19)32-4/h5-17H,1-4H3,(H,28,30)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=164.612 kcal/mol

Physical Properties
Molecular Weight: 442.515 g/mol	logS: -7.14415	SlogP: 5.9585	Reactive groups: 0

Topological Properties
Globularity: 0.0294847	Sterimol/B1: 2.05811	Sterimol/B2: 4.83738	Sterimol/B3: 5.37498
Sterimol/B4: 9.4919	Sterimol/L: 22.0162

Surface and Volume Properties
Accessible surface: 770.836	Positive charged surface: 504.211	Negative charged surface: 255.392	Volume: 433.625
Hydrophobic surface: 656.484	Hydrophilic surface: 114.352

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.