MMsINC Database Search


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MMsINC code: MMs02360754

Type: Ionized
Formula: C₂₁H₁₇N₂O₂-

SMILES:

O=C([O-])c1ccc(NCc2cc(\N=C\c3ccccc3)ccc2)cc1

InChI:

InChI=1/C21H18N2O2/c24-21(25)18-9-11-19(12-10-18)22-15-17-7-4-8-20(13-17)23-14-16-5-2-1-3-6-16/h1-14,22H,15H2,(H,24,25)/p-1/b23-14+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.1018 kcal/mol

Physical Properties
Molecular Weight: 329.379 g/mol	logS: -5.10383	SlogP: 3.6792	Reactive groups: 0

Topological Properties
Globularity: 0.0569554	Sterimol/B1: 2.74628	Sterimol/B2: 3.25506	Sterimol/B3: 3.90124
Sterimol/B4: 7.61394	Sterimol/L: 19.864

Surface and Volume Properties
Accessible surface: 628.755	Positive charged surface: 340.491	Negative charged surface: 288.264	Volume: 330.625
Hydrophobic surface: 507.321	Hydrophilic surface: 121.434

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs02360753
NCID-ZINC01746115