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ENAMINE-ZINC03430176

MMsINC code: MMs01437037

Type: Ionized
Formula: C₂₁H₂₂N₃O₅-

SMILES:

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

InChI:

InChI=1/C21H23N3O5/c1-13-11-17(14(2)23(13)9-6-10-29-3)18(25)12-24-20(26)16-8-5-4-7-15(16)19(22-24)21(27)28/h4-5,7-8,11H,6,9-10,12H2,1-3H3,(H,27,28)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.988 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 396.423 g/mol	logS: -3.74942	SlogP: 1.20054	Reactive groups: 0

Topological Properties
Globularity: 0.0506904	Sterimol/B1: 2.15741	Sterimol/B2: 2.24087	Sterimol/B3: 5.74135
Sterimol/B4: 7.86992	Sterimol/L: 20.1351

Surface and Volume Properties
Accessible surface: 685.299	Positive charged surface: 418.427	Negative charged surface: 266.872	Volume: 376.375
Hydrophobic surface: 504.306	Hydrophilic surface: 180.993

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:

MMs01437036
ENAMINE-ZINC03430176