MMsINC Database Search


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

MMsINC code: MMs01715904

Type: Neutral
Formula: C₂₃H₁₉N₃O₃

SMILES:

O(c1cc(NC(=O)C2=NN(CC)C(=O)c3c2cccc3)ccc1)c1ccccc1

InChI:

InChI=1/C23H19N3O3/c1-2-26-23(28)20-14-7-6-13-19(20)21(25-26)22(27)24-16-9-8-12-18(15-16)29-17-10-4-3-5-11-17/h3-15H,2H2,1H3,(H,24,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=135.73 kcal/mol

Physical Properties
Molecular Weight: 385.423 g/mol	logS: -6.19181	SlogP: 4.2974	Reactive groups: 0

Topological Properties
Globularity: 0.0308467	Sterimol/B1: 2.55706	Sterimol/B2: 3.16352	Sterimol/B3: 4.18986
Sterimol/B4: 9.60208	Sterimol/L: 19.4243

Surface and Volume Properties
Accessible surface: 659.521	Positive charged surface: 393.235	Negative charged surface: 266.286	Volume: 364.25
Hydrophobic surface: 562.432	Hydrophilic surface: 97.089

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.