MMsINC Database Search


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MMsINC code: MMs00190054

Type: Neutral
Formula: C₂₁H₁₉N₃O₃

SMILES:

O1c2cc(N(CC)CC)ccc2C=C(c2oc(nn2)-c2ccccc2)C1=O

InChI:

InChI=1/C21H19N3O3/c1-3-24(4-2)16-11-10-15-12-17(21(25)26-18(15)13-16)20-23-22-19(27-20)14-8-6-5-7-9-14/h5-13H,3-4H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.864 kcal/mol

Physical Properties
Molecular Weight: 361.401 g/mol	logS: -6.92917	SlogP: 4.0424	Reactive groups: 0

Topological Properties
Globularity: 0.0131358	Sterimol/B1: 2.20274	Sterimol/B2: 2.96938	Sterimol/B3: 3.97633
Sterimol/B4: 6.43539	Sterimol/L: 20.1925

Surface and Volume Properties
Accessible surface: 630.105	Positive charged surface: 365.264	Negative charged surface: 264.841	Volume: 347.75
Hydrophobic surface: 450.453	Hydrophilic surface: 179.652

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.