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CHEMSTAR-ZINC04508767

MMsINC code: MMs01113653

Type: Ionized
Formula: C₂₅H₁₅N₂O₃-

SMILES:

O=C([O-])c1ccc(NC(=O)\C(=C\c2c3c(cc4c2cccc4)cccc3)\C#N)cc1

InChI:

InChI=1/C25H16N2O3/c26-15-19(24(28)27-20-11-9-16(10-12-20)25(29)30)14-23-21-7-3-1-5-17(21)13-18-6-2-4-8-22(18)23/h1-14H,(H,27,28)(H,29,30)/p-1/b19-14+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.5931 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 391.406 g/mol	logS: -8.23326	SlogP: 3.90218	Reactive groups: 0

Topological Properties
Globularity: 0.0548325	Sterimol/B1: 2.48785	Sterimol/B2: 3.685	Sterimol/B3: 4.44761
Sterimol/B4: 9.80068	Sterimol/L: 18.2846

Surface and Volume Properties
Accessible surface: 654.067	Positive charged surface: 295.932	Negative charged surface: 343.112	Volume: 373.625
Hydrophobic surface: 472.59	Hydrophilic surface: 181.477

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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:

MMs01113652
CHEMSTAR-ZINC04508767