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MMsINC code: MMs03234766

Type: Ionized
Formula: C₂₅H₁₉N₂O₂-

SMILES:

O=C([O-])\C=C\c1ncn(c1)C(c1ccccc1)(c1ccccc1)c1ccccc1

InChI:

InChI=1/C25H20N2O2/c28-24(29)17-16-23-18-27(19-26-23)25(20-10-4-1-5-11-20,21-12-6-2-7-13-21)22-14-8-3-9-15-22/h1-19H,(H,28,29)/p-1/b17-16+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.151 kcal/mol

Physical Properties
Molecular Weight: 379.439 g/mol	logS: -6.0754	SlogP: 3.7979	Reactive groups: 0

Topological Properties
Globularity: 0.454847	Sterimol/B1: 2.55446	Sterimol/B2: 4.85813	Sterimol/B3: 6.03888
Sterimol/B4: 9.79738	Sterimol/L: 15.813

Surface and Volume Properties
Accessible surface: 640.495	Positive charged surface: 340.655	Negative charged surface: 299.84	Volume: 380.75
Hydrophobic surface: 511.373	Hydrophilic surface: 129.122

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:

MMs03234765
PUBCHEM-ZINC05296467