MMsINC Database Search


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MMsINC code: MMs00315426

Type: Neutral
Formula: C₁₉H₂₃N₃O₅

SMILES:

O(CC)c1c(OCC)cc(cc1OCC)C(O\N=C(/N)\c1cccnc1)=O

InChI:

InChI=1/C19H23N3O5/c1-4-24-15-10-14(11-16(25-5-2)17(15)26-6-3)19(23)27-22-18(20)13-8-7-9-21-12-13/h7-12H,4-6H2,1-3H3,(H2,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=133.34 kcal/mol

Physical Properties
Molecular Weight: 373.409 g/mol	logS: -3.80286	SlogP: 2.755	Reactive groups: 0

Topological Properties
Globularity: 0.0153948	Sterimol/B1: 2.52746	Sterimol/B2: 2.53814	Sterimol/B3: 3.23171
Sterimol/B4: 11.2877	Sterimol/L: 18.957

Surface and Volume Properties
Accessible surface: 684.299	Positive charged surface: 487.261	Negative charged surface: 197.039	Volume: 359.125
Hydrophobic surface: 490.63	Hydrophilic surface: 193.669

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.