MMsINC Database Search


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MMsINC code: MMs00538847

Type: Ionized
Formula: C₂₅H₁₈NO₂-

SMILES:

O=C([O-])c1cc(nc2c1cc(cc2)C)-c1ccc(cc1)\C=C\c1ccccc1

InChI:

InChI=1/C25H19NO2/c1-17-7-14-23-21(15-17)22(25(27)28)16-24(26-23)20-12-10-19(11-13-20)9-8-18-5-3-2-4-6-18/h2-16H,1H3,(H,27,28)/p-1/b9-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.7856 kcal/mol

Physical Properties
Molecular Weight: 364.424 g/mol	logS: -7.94655	SlogP: 4.74412	Reactive groups: 0

Topological Properties
Globularity: 0.00763676	Sterimol/B1: 2.5554	Sterimol/B2: 3.23711	Sterimol/B3: 3.58451
Sterimol/B4: 6.32621	Sterimol/L: 21.8082

Surface and Volume Properties
Accessible surface: 660.967	Positive charged surface: 332.701	Negative charged surface: 317.286	Volume: 365.5
Hydrophobic surface: 560.368	Hydrophilic surface: 100.599

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

search links for this molecule:

Parent related molecule:

MMs00538846
CHEMBLOCK-ZINC03625444