MMsINC Database Search


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

MMsINC code: MMs00473328

Type: Neutral
Formula: C₁₉H₂₁N₃O₃

SMILES:

O(C)c1ccc(NC(=O)CNC(=O)C2NCc3c(C2)cccc3)cc1

InChI:

InChI=1/C19H21N3O3/c1-25-16-8-6-15(7-9-16)22-18(23)12-21-19(24)17-10-13-4-2-3-5-14(13)11-20-17/h2-9,17,20H,10-12H2,1H3,(H,21,24)(H,22,23)/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.052 kcal/mol

Physical Properties
Molecular Weight: 339.395 g/mol	logS: -3.52863	SlogP: 1.73077	Reactive groups: 0

Topological Properties
Globularity: 0.0233468	Sterimol/B1: 2.75609	Sterimol/B2: 3.83022	Sterimol/B3: 3.99873
Sterimol/B4: 5.49578	Sterimol/L: 20.7096

Surface and Volume Properties
Accessible surface: 623.512	Positive charged surface: 421.547	Negative charged surface: 201.965	Volume: 328
Hydrophobic surface: 491.75	Hydrophilic surface: 131.762

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.