MMsINC Database Search


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

MMsINC code: MMs00104335

Type: Neutral
Formula: C₁₉H₂₁N₃O₃

SMILES:

O(CC)c1ccc(N2CC(CC2=O)C(=O)Nc2ncccc2C)cc1

InChI:

InChI=1/C19H21N3O3/c1-3-25-16-8-6-15(7-9-16)22-12-14(11-17(22)23)19(24)21-18-13(2)5-4-10-20-18/h4-10,14H,3,11-12H2,1-2H3,(H,20,21,24)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.9309 kcal/mol

Physical Properties
Molecular Weight: 339.395 g/mol	logS: -2.85583	SlogP: 2.78032	Reactive groups: 0

Topological Properties
Globularity: 0.059983	Sterimol/B1: 3.423	Sterimol/B2: 3.96099	Sterimol/B3: 4.4484
Sterimol/B4: 6.50765	Sterimol/L: 18.7038

Surface and Volume Properties
Accessible surface: 616.884	Positive charged surface: 412.85	Negative charged surface: 204.033	Volume: 327.75
Hydrophobic surface: 512.804	Hydrophilic surface: 104.08

Pharmacophoric Properties
Hydrogen bond donors: 1	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.