MMsINC Database Search


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MMsINC code: MMs01715177

Type: Neutral
Formula: C₁₉H₁₉N₃O₅

SMILES:

O=C1NC(=O)N(c2nc(cc(c12)C(OC)=O)-c1ccc(cc1)C)CCOC

InChI:

InChI=1/C19H19N3O5/c1-11-4-6-12(7-5-11)14-10-13(18(24)27-3)15-16(20-14)22(8-9-26-2)19(25)21-17(15)23/h4-7,10H,8-9H2,1-3H3,(H,21,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.7404 kcal/mol

Physical Properties
Molecular Weight: 369.377 g/mol	logS: -4.2785	SlogP: 2.15982	Reactive groups: 0

Topological Properties
Globularity: 0.0915199	Sterimol/B1: 3.16978	Sterimol/B2: 4.4738	Sterimol/B3: 6.26122
Sterimol/B4: 7.34522	Sterimol/L: 14.5812

Surface and Volume Properties
Accessible surface: 607.764	Positive charged surface: 429.971	Negative charged surface: 173.427	Volume: 335.5
Hydrophobic surface: 465.082	Hydrophilic surface: 142.682

Pharmacophoric Properties
Hydrogen bond donors: 1	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.