MMsINC Database Search


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MMsINC code: MMs01956958

Type: Neutral
Formula: C₁₉H₁₉N₃O₄

SMILES:

O(c1cnc(nc1-c1ccc(OC)cc1O)N)c1ccccc1OCC

InChI:

InChI=1/C19H19N3O4/c1-3-25-15-6-4-5-7-16(15)26-17-11-21-19(20)22-18(17)13-9-8-12(24-2)10-14(13)23/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)=83.9354 kcal/mol

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

Topological Properties
Globularity: 0.280962	Sterimol/B1: 2.16039	Sterimol/B2: 3.08438	Sterimol/B3: 8.63852
Sterimol/B4: 8.64354	Sterimol/L: 14.4448

Surface and Volume Properties
Accessible surface: 621.26	Positive charged surface: 436.147	Negative charged surface: 181.565	Volume: 331.875
Hydrophobic surface: 439.913	Hydrophilic surface: 181.347

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.