MMsINC Database Search


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MMsINC code: MMs01371933

Type: Neutral
Formula: C₂₃H₁₉N₃O₅

SMILES:

O(C)c1cc(C(=O)c2cc3c(nc2)N(Cc2ccccc2)C(=O)N(C)C3=O)c(O)cc1

InChI:

InChI=1/C23H19N3O5/c1-25-22(29)18-10-15(20(28)17-11-16(31-2)8-9-19(17)27)12-24-21(18)26(23(25)30)13-14-6-4-3-5-7-14/h3-12,27H,13H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.4554 kcal/mol

Physical Properties
Molecular Weight: 417.421 g/mol	logS: -4.30818	SlogP: 3.5054	Reactive groups: 0

Topological Properties
Globularity: 0.0797154	Sterimol/B1: 2.14498	Sterimol/B2: 3.7674	Sterimol/B3: 4.4617
Sterimol/B4: 9.20868	Sterimol/L: 18.3965

Surface and Volume Properties
Accessible surface: 665.088	Positive charged surface: 442.372	Negative charged surface: 222.716	Volume: 380.875
Hydrophobic surface: 505.379	Hydrophilic surface: 159.709

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.