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COMGENEX-ZINC06709809

MMsINC code: MMs01190676

Type: Ionized
Formula: C₂₅H₂₁N₂O₄-

SMILES:

O=C([O-])CC(c1ccc(cc1)C)c1c2cc([N+](=O)[O-])ccc2n(c1)Cc1cccc
c1

InChI:

InChI=1/C25H22N2O4/c1-17-7-9-19(10-8-17)21(14-25(28)29)23-16-26(15-18-5-3-2-4-6-18)24-12-11-20(27(30)31)13-22(23)24/h2-13,16,21H,14-15H2,1H3,(H,28,29)/p-1/t21-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.2517 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 413.453 g/mol	logS: -6.41654	SlogP: 4.44452	Reactive groups: 0

Topological Properties
Globularity: 0.216576	Sterimol/B1: 2.90099	Sterimol/B2: 2.92983	Sterimol/B3: 5.7157
Sterimol/B4: 10.3585	Sterimol/L: 13.9711

Surface and Volume Properties
Accessible surface: 674.435	Positive charged surface: 331.852	Negative charged surface: 339.586	Volume: 396.375
Hydrophobic surface: 493.701	Hydrophilic surface: 180.734

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

MMs01190675
COMGENEX-ZINC06709809