MMsINC Database Search


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MMsINC code: MMs01771013

Type: Neutral
Formula: C₂₃H₁₉N₃O₅

SMILES:

O(C)c1ccc(cc1)C1N(C(=O)C(O)=C1C(=O)c1ccc(OC)cc1)c1ncccn1

InChI:

InChI=1/C23H19N3O5/c1-30-16-8-4-14(5-9-16)19-18(20(27)15-6-10-17(31-2)11-7-15)21(28)22(29)26(19)23-24-12-3-13-25-23/h3-13,19,28H,1-2H3/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.547 kcal/mol

Physical Properties
Molecular Weight: 417.421 g/mol	logS: -5.29182	SlogP: 3.3722	Reactive groups: 1

Topological Properties
Globularity: 0.209472	Sterimol/B1: 2.34035	Sterimol/B2: 4.16281	Sterimol/B3: 6.2456
Sterimol/B4: 10.4053	Sterimol/L: 15.7872

Surface and Volume Properties
Accessible surface: 675.494	Positive charged surface: 468.026	Negative charged surface: 207.467	Volume: 384
Hydrophobic surface: 535.459	Hydrophilic surface: 140.035

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 7	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs01771016
IBS-ZINC01480935