MMsINC Database Search


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

MMsINC code: MMs01963635

Type: Neutral
Formula: C₁₉H₁₉N₃O₂

SMILES:

O(C)c1ccc(cc1)C(=O)NCCc1[nH]c(nc1)-c1ccccc1

InChI:

InChI=1/C19H19N3O2/c1-24-17-9-7-15(8-10-17)19(23)20-12-11-16-13-21-18(22-16)14-5-3-2-4-6-14/h2-10,13H,11-12H2,1H3,(H,20,23)(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.9962 kcal/mol

Physical Properties
Molecular Weight: 321.38 g/mol	logS: -4.85356	SlogP: 3.05777	Reactive groups: 0

Topological Properties
Globularity: 0.041992	Sterimol/B1: 2.60831	Sterimol/B2: 3.33725	Sterimol/B3: 5.08387
Sterimol/B4: 5.21995	Sterimol/L: 21.3107

Surface and Volume Properties
Accessible surface: 617.201	Positive charged surface: 410.565	Negative charged surface: 206.637	Volume: 318.125
Hydrophobic surface: 535.824	Hydrophilic surface: 81.377

Pharmacophoric Properties
Hydrogen bond donors: 3	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.