MMsINC Database Search


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

MMsINC code: MMs00967399

Type: Neutral
Formula: C₂₃H₁₉N₃O₃

SMILES:

O=C1N(Cc2c1c(ccc2)C(=O)Nc1ccc(cc1)C(=O)C)Cc1cccnc1

InChI:

InChI=1/C23H19N3O3/c1-15(27)17-7-9-19(10-8-17)25-22(28)20-6-2-5-18-14-26(23(29)21(18)20)13-16-4-3-11-24-12-16/h2-12H,13-14H2,1H3,(H,25,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.047 kcal/mol

Physical Properties
Molecular Weight: 385.423 g/mol	logS: -4.33944	SlogP: 4.2253	Reactive groups: 0

Topological Properties
Globularity: 0.0410344	Sterimol/B1: 2.70924	Sterimol/B2: 3.72424	Sterimol/B3: 3.82785
Sterimol/B4: 9.45221	Sterimol/L: 18.2067

Surface and Volume Properties
Accessible surface: 645.256	Positive charged surface: 409.081	Negative charged surface: 236.176	Volume: 364.75
Hydrophobic surface: 528.053	Hydrophilic surface: 117.203

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	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:

Ions/Tautomers related molecules: no related molecules available.