MMsINC Database Search


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MMsINC code: MMs02584644

Type: Neutral
Formula: C₁₉H₂₀N₂O₃

SMILES:

O(CC)c1ccc(cc1)C1=NN(C(=O)C)C(C1)c1ccc(O)cc1

InChI:

InChI=1/C19H20N2O3/c1-3-24-17-10-6-14(7-11-17)18-12-19(21(20-18)13(2)22)15-4-8-16(23)9-5-15/h4-11,19,23H,3,12H2,1-2H3/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.4643 kcal/mol

Physical Properties
Molecular Weight: 324.38 g/mol	logS: -3.78472	SlogP: 3.584	Reactive groups: 0

Topological Properties
Globularity: 0.0673466	Sterimol/B1: 3.81216	Sterimol/B2: 4.12954	Sterimol/B3: 4.21452
Sterimol/B4: 7.01089	Sterimol/L: 17.2564

Surface and Volume Properties
Accessible surface: 600.965	Positive charged surface: 377.406	Negative charged surface: 223.559	Volume: 319.625
Hydrophobic surface: 476.238	Hydrophilic surface: 124.727

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.