MMsINC Database Search


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MMsINC code: MMs01787559

Type: Neutral
Formula: C₂₂H₂₃N₃O₅

SMILES:

O(C)c1cc2CCN3C(=CC(=NC3=O)Nc3cc(OC)cc(OC)c3)c2cc1OC

InChI:

InChI=1/C22H23N3O5/c1-27-15-8-14(9-16(10-15)28-2)23-21-12-18-17-11-20(30-4)19(29-3)7-13(17)5-6-25(18)22(26)24-21/h7-12H,5-6H2,1-4H3,(H,23,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.874 kcal/mol

Physical Properties
Molecular Weight: 409.442 g/mol	logS: -4.67778	SlogP: 3.56417	Reactive groups: 0

Topological Properties
Globularity: 0.0210373	Sterimol/B1: 2.91793	Sterimol/B2: 3.72292	Sterimol/B3: 4.40821
Sterimol/B4: 6.81341	Sterimol/L: 20.1888

Surface and Volume Properties
Accessible surface: 683.915	Positive charged surface: 534.463	Negative charged surface: 149.452	Volume: 379.5
Hydrophobic surface: 568.7	Hydrophilic surface: 115.215

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 6	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.