MMsINC Database Search


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MMsINC code: MMs01425819

Type: Neutral
Formula: C₂₇H₂₃NO₃

SMILES:

O(c1ccc(NC(=O)c2ccc(cc2)-c2ccccc2)cc1)c1ccc(OCC)cc1

InChI:

InChI=1/C27H23NO3/c1-2-30-24-16-18-26(19-17-24)31-25-14-12-23(13-15-25)28-27(29)22-10-8-21(9-11-22)20-6-4-3-5-7-20/h3-19H,2H2,1H3,(H,28,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=141.267 kcal/mol

Physical Properties
Molecular Weight: 409.485 g/mol	logS: -7.94155	SlogP: 6.7969	Reactive groups: 0

Topological Properties
Globularity: 0.0317287	Sterimol/B1: 2.3235	Sterimol/B2: 3.15494	Sterimol/B3: 4.55502
Sterimol/B4: 7.01387	Sterimol/L: 24.9656

Surface and Volume Properties
Accessible surface: 739.512	Positive charged surface: 409.438	Negative charged surface: 320.232	Volume: 407.875
Hydrophobic surface: 670.182	Hydrophilic surface: 69.33

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.