MMsINC Database Search


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MMsINC code: MMs00940136

Type: Neutral
Formula: C₂₃H₂₀N₂O₄

SMILES:

O(C)c1cc(NC(=O)CN2c3c(cc(OC)cc3)C(=O)c3c2cccc3)ccc1

InChI:

InChI=1/C23H20N2O4/c1-28-16-7-5-6-15(12-16)24-22(26)14-25-20-9-4-3-8-18(20)23(27)19-13-17(29-2)10-11-21(19)25/h3-13H,14H2,1-2H3,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=147.298 kcal/mol

Physical Properties
Molecular Weight: 388.423 g/mol	logS: -5.66065	SlogP: 4.025	Reactive groups: 0

Topological Properties
Globularity: 0.0651611	Sterimol/B1: 3.49539	Sterimol/B2: 4.08128	Sterimol/B3: 6.02061
Sterimol/B4: 8.33464	Sterimol/L: 16.9444

Surface and Volume Properties
Accessible surface: 646.137	Positive charged surface: 426.566	Negative charged surface: 219.571	Volume: 364.75
Hydrophobic surface: 552.607	Hydrophilic surface: 93.53

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.