MMsINC Database Search


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MMsINC code: MMs01681904

Type: Neutral
Formula: C₂₂H₁₉N₃O₃

SMILES:

Oc1ccccc1C(=O)c1cc(n(c1)C(C)C)C=1NC(=O)c2c(N=1)cccc2

InChI:

InChI=1/C22H19N3O3/c1-13(2)25-12-14(20(27)16-8-4-6-10-19(16)26)11-18(25)21-23-17-9-5-3-7-15(17)22(28)24-21/h3-13,26H,1-2H3,(H,23,24,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.2768 kcal/mol

Physical Properties
Molecular Weight: 373.412 g/mol	logS: -4.81478	SlogP: 3.9228	Reactive groups: 0

Topological Properties
Globularity: 0.101085	Sterimol/B1: 2.21368	Sterimol/B2: 2.38404	Sterimol/B3: 5.44549
Sterimol/B4: 10.4781	Sterimol/L: 14.7764

Surface and Volume Properties
Accessible surface: 632.401	Positive charged surface: 352.193	Negative charged surface: 280.207	Volume: 353
Hydrophobic surface: 448.675	Hydrophilic surface: 183.726

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.