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MMsINC code: MMs01396383

Type: Ionized
Formula: C₂₀H₂₀N₃O₅-

SMILES:

O=C1N(N=C(c2c1cccc2)C(=O)[O-])CC(=O)c1cc(n(CCOC)c1C)C

InChI:

InChI=1/C20H21N3O5/c1-12-10-16(13(2)22(12)8-9-28-3)17(24)11-23-19(25)15-7-5-4-6-14(15)18(21-23)20(26)27/h4-7,10H,8-9,11H2,1-3H3,(H,26,27)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.999 kcal/mol

Physical Properties
Molecular Weight: 382.396 g/mol	logS: -3.54765	SlogP: 0.81044	Reactive groups: 0

Topological Properties
Globularity: 0.070578	Sterimol/B1: 2.15565	Sterimol/B2: 3.0739	Sterimol/B3: 5.88145
Sterimol/B4: 6.97229	Sterimol/L: 19.5559

Surface and Volume Properties
Accessible surface: 654.226	Positive charged surface: 398.149	Negative charged surface: 256.077	Volume: 356.75
Hydrophobic surface: 475.715	Hydrophilic surface: 178.511

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	Acid groups: 2	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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Parent related molecule:

MMs01396382
ENAMINE-ZINC03361963