MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs02360921

Type: Ionized
Formula: C₂₃H₂₀NO₃-

SMILES:

O=C([O-])c1ccc(cc1)Cc1ccc(cc1)Cc1ccc(NC(=O)C)cc1

InChI:

InChI=1/C23H21NO3/c1-16(25)24-22-12-8-20(9-13-22)15-18-4-2-17(3-5-18)14-19-6-10-21(11-7-19)23(26)27/h2-13H,14-15H2,1H3,(H,24,25)(H,26,27)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.3301 kcal/mol

Physical Properties
Molecular Weight: 358.417 g/mol	logS: -6.05694	SlogP: 3.19004	Reactive groups: 0

Topological Properties
Globularity: 0.0529396	Sterimol/B1: 2.87617	Sterimol/B2: 3.29854	Sterimol/B3: 4.73858
Sterimol/B4: 5.52363	Sterimol/L: 21.5839

Surface and Volume Properties
Accessible surface: 661.667	Positive charged surface: 364.039	Negative charged surface: 297.628	Volume: 357.25
Hydrophobic surface: 516.411	Hydrophilic surface: 145.256

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:

MMs02360920
NCID-ZINC01746750