MMsINC Database Search


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MMsINC code: MMs01847994

Type: Neutral
Formula: C₁₉H₁₉N₃O₃

SMILES:

O(C)c1ccccc1-c1cnc(nc1-c1ccc(OCC)cc1O)N

InChI:

InChI=1/C19H19N3O3/c1-3-25-12-8-9-14(16(23)10-12)18-15(11-21-19(20)22-18)13-6-4-5-7-17(13)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)=75.4207 kcal/mol

Physical Properties
Molecular Weight: 337.379 g/mol	logS: -5.49794	SlogP: 3.5057	Reactive groups: 0

Topological Properties
Globularity: 0.229547	Sterimol/B1: 3.46954	Sterimol/B2: 4.5275	Sterimol/B3: 5.75366
Sterimol/B4: 7.08282	Sterimol/L: 15.0095

Surface and Volume Properties
Accessible surface: 577.572	Positive charged surface: 419.541	Negative charged surface: 154.113	Volume: 322.375
Hydrophobic surface: 406.11	Hydrophilic surface: 171.462

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.