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ENAMINE-ZINC03885016

MMsINC code: MMs01526901

Type: Ionized
Formula: C₂₁H₁₅N₂O₄-

SMILES:

O=C([O-])c1c2c(nc3c1cccc3)/C(/CCC2)=C\c1cc([N+](=O)[O-])ccc1

InChI:

InChI=1/C21H16N2O4/c24-21(25)19-16-8-1-2-10-18(16)22-20-14(6-4-9-17(19)20)11-13-5-3-7-15(12-13)23(26)27/h1-3,5,7-8,10-12H,4,6,9H2,(H,24,25)/p-1/b14-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.7765 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 359.361 g/mol	logS: -5.9843	SlogP: 3.38337	Reactive groups: 0

Topological Properties
Globularity: 0.0784472	Sterimol/B1: 3.54809	Sterimol/B2: 4.32868	Sterimol/B3: 4.65403
Sterimol/B4: 7.11374	Sterimol/L: 16.9496

Surface and Volume Properties
Accessible surface: 583.205	Positive charged surface: 280.699	Negative charged surface: 297.664	Volume: 325.625
Hydrophobic surface: 411.458	Hydrophilic surface: 171.747

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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:

MMs01526900
ENAMINE-ZINC03885016