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IFLAB-ZINC05152902

MMsINC code: MMs02074255

Type: Ionized
Formula: C₂₂H₂₂N₃O₄+

SMILES:

o1cccc1C([NH+]1CCc2c(C1)cccc2)CNC(=O)c1cc([N+](=O)[O-])ccc1

InChI:

InChI=1/C22H21N3O4/c26-22(17-7-3-8-19(13-17)25(27)28)23-14-20(21-9-4-12-29-21)24-11-10-16-5-1-2-6-18(16)15-24/h1-9,12-13,20H,10-11,14-15H2,(H,23,26)/p+1/t20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.0045 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 392.435 g/mol	logS: -5.66598	SlogP: 2.66197	Reactive groups: 0

Topological Properties
Globularity: 0.125982	Sterimol/B1: 2.56336	Sterimol/B2: 3.82239	Sterimol/B3: 4.47836
Sterimol/B4: 10.3672	Sterimol/L: 15.6333

Surface and Volume Properties
Accessible surface: 649.731	Positive charged surface: 358.284	Negative charged surface: 291.446	Volume: 371.25
Hydrophobic surface: 534.518	Hydrophilic surface: 115.213

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 1
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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Parent related molecule:

MMs02074254
IFLAB-ZINC05152902