MMsINC Database Search


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MMsINC code: MMs02260905

Type: Neutral
Formula: C₂₂H₁₉N₃O₅

SMILES:

O1CC2=C(C=C3N(Cc4c3nc3c(c4)cccc3)C2=O)C(OC(=O)CN)(CC)C1=O

InChI:

InChI=1/C22H19N3O5/c1-2-22(30-18(26)9-23)15-8-17-19-13(7-12-5-3-4-6-16(12)24-19)10-25(17)20(27)14(15)11-29-21(22)28/h3-8H,2,9-11,23H2,1H3/t22-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.852 kcal/mol

Physical Properties
Molecular Weight: 405.41 g/mol	logS: -4.71961	SlogP: 1.702	Reactive groups: 1

Topological Properties
Globularity: 0.169281	Sterimol/B1: 2.56617	Sterimol/B2: 3.99641	Sterimol/B3: 6.55859
Sterimol/B4: 7.9389	Sterimol/L: 16.1853

Surface and Volume Properties
Accessible surface: 637.777	Positive charged surface: 410.824	Negative charged surface: 221.54	Volume: 362
Hydrophobic surface: 418.418	Hydrophilic surface: 219.359

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.