MMsINC Database Search


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MMsINC code: MMs01325072

Type: Neutral
Formula: C₂₂H₂₀N₂O₄

SMILES:

O(Cc1ccccc1)C(=O)N(C(OCc1ccccc1)=O)c1nc(ccc1)C

InChI:

InChI=1/C22H20N2O4/c1-17-9-8-14-20(23-17)24(21(25)27-15-18-10-4-2-5-11-18)22(26)28-16-19-12-6-3-7-13-19/h2-14H,15-16H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.7734 kcal/mol

Physical Properties
Molecular Weight: 376.412 g/mol	logS: -4.92424	SlogP: 5.40282	Reactive groups: 0

Topological Properties
Globularity: 0.0948182	Sterimol/B1: 2.37548	Sterimol/B2: 2.48534	Sterimol/B3: 5.86981
Sterimol/B4: 8.22918	Sterimol/L: 18.5553

Surface and Volume Properties
Accessible surface: 692.335	Positive charged surface: 410.222	Negative charged surface: 282.113	Volume: 364.5
Hydrophobic surface: 613.739	Hydrophilic surface: 78.596

Pharmacophoric Properties
Hydrogen bond donors: 0	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.