MMsINC Database Search


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MMsINC code: MMs01774060

Type: Neutral
Formula: C₂₇H₂₆N₂O₃

SMILES:

O(Cc1ccccc1)c1ccc(Nc2c3c(ncc2C(OCC)=O)c(cc(c3)C)C)cc1

InChI:

InChI=1/C27H26N2O3/c1-4-31-27(30)24-16-28-25-19(3)14-18(2)15-23(25)26(24)29-21-10-12-22(13-11-21)32-17-20-8-6-5-7-9-20/h5-16H,4,17H2,1-3H3,(H,28,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=135.91 kcal/mol

Physical Properties
Molecular Weight: 426.516 g/mol	logS: -6.75535	SlogP: 6.61734	Reactive groups: 0

Topological Properties
Globularity: 0.104559	Sterimol/B1: 2.44556	Sterimol/B2: 4.20177	Sterimol/B3: 5.62947
Sterimol/B4: 13.1144	Sterimol/L: 18.5425

Surface and Volume Properties
Accessible surface: 760.754	Positive charged surface: 503.094	Negative charged surface: 255.079	Volume: 426
Hydrophobic surface: 679.162	Hydrophilic surface: 81.592

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.