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PUBCHEM-ZINC05762855

MMsINC code: MMs03376215

Type: Ionized
Formula: C₂₁H₂₁N₄O₄+

SMILES:

O1c2cc(ccc2OC1)C[NH+]1CCN(CC1)c1ncnc2c1c(ccc2)C(O)=O

InChI:

InChI=1/C21H20N4O4/c26-21(27)15-2-1-3-16-19(15)20(23-12-22-16)25-8-6-24(7-9-25)11-14-4-5-17-18(10-14)29-13-28-17/h1-5,10,12H,6-9,11,13H2,(H,26,27)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.8984 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 393.423 g/mol	logS: -4.08783	SlogP: 1.2282	Reactive groups: 0

Topological Properties
Globularity: 0.107328	Sterimol/B1: 3.09308	Sterimol/B2: 3.26176	Sterimol/B3: 5.54043
Sterimol/B4: 6.94698	Sterimol/L: 17.842

Surface and Volume Properties
Accessible surface: 616.124	Positive charged surface: 434.581	Negative charged surface: 178.201	Volume: 361.875
Hydrophobic surface: 414.791	Hydrophilic surface: 201.333

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 1
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:

MMs03376214
PUBCHEM-ZINC05762855