MMsINC Database Search


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MMsINC code: MMs01955669

Type: Neutral
Formula: C₁₉H₁₉N₃O₄

SMILES:

O(c1cnc(nc1-c1ccc(OCC)cc1O)N)c1cc(OC)ccc1

InChI:

InChI=1/C19H19N3O4/c1-3-25-13-7-8-15(16(23)10-13)18-17(11-21-19(20)22-18)26-14-6-4-5-12(9-14)24-2/h4-11,23H,3H2,1-2H3,(H2,20,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.2041 kcal/mol

Physical Properties
Molecular Weight: 353.378 g/mol	logS: -4.85427	SlogP: 3.631	Reactive groups: 0

Topological Properties
Globularity: 0.0859008	Sterimol/B1: 2.33655	Sterimol/B2: 4.02441	Sterimol/B3: 4.20338
Sterimol/B4: 10.1509	Sterimol/L: 17.1525

Surface and Volume Properties
Accessible surface: 633.218	Positive charged surface: 451.072	Negative charged surface: 178.596	Volume: 330.375
Hydrophobic surface: 443.52	Hydrophilic surface: 189.698

Pharmacophoric Properties
Hydrogen bond donors: 2	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.