MMsINC Database Search


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MMsINC code: MMs01941669

Type: Neutral
Formula: C₂₃H₂₃N₃O₅

SMILES:

O(C)c1cc(-n2cc3N(C)C(=O)N(C)C(=O)c3c2-c2ccc(OC)cc2)ccc1OC

InChI:

InChI=1/C23H23N3O5/c1-24-17-13-26(15-8-11-18(30-4)19(12-15)31-5)21(14-6-9-16(29-3)10-7-14)20(17)22(27)25(2)23(24)28/h6-13H,1-5H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.925 kcal/mol

Physical Properties
Molecular Weight: 421.453 g/mol	logS: -4.43333	SlogP: 3.8119	Reactive groups: 0

Topological Properties
Globularity: 0.0909242	Sterimol/B1: 2.60065	Sterimol/B2: 3.09237	Sterimol/B3: 4.77064
Sterimol/B4: 12.3414	Sterimol/L: 16.7188

Surface and Volume Properties
Accessible surface: 683.011	Positive charged surface: 539.952	Negative charged surface: 143.059	Volume: 391.5
Hydrophobic surface: 582.103	Hydrophilic surface: 100.908

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	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.