MMsINC Database Search


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MMsINC code: MMs02815879

Type: Neutral
Formula: C₁₉H₂₃N₃O₅

SMILES:

O(CCc1ccccc1)c1cc(nc(NC(OCC)=O)c1)NC(OCC)=O

InChI:

InChI=1/C19H23N3O5/c1-3-25-18(23)21-16-12-15(13-17(20-16)22-19(24)26-4-2)27-11-10-14-8-6-5-7-9-14/h5-9,12-13H,3-4,10-11H2,1-2H3,(H2,20,21,22,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.4041 kcal/mol

Physical Properties
Molecular Weight: 373.409 g/mol	logS: -3.84125	SlogP: 3.83987	Reactive groups: 0

Topological Properties
Globularity: 0.0288106	Sterimol/B1: 2.16827	Sterimol/B2: 3.59998	Sterimol/B3: 3.75753
Sterimol/B4: 10.7744	Sterimol/L: 19.9411

Surface and Volume Properties
Accessible surface: 696.744	Positive charged surface: 495.156	Negative charged surface: 201.588	Volume: 355.75
Hydrophobic surface: 514.125	Hydrophilic surface: 182.619

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.