MMsINC Database Search


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

MMsINC code: MMs01004748

Type: Neutral
Formula: C₁₈H₁₉N₃O₃

SMILES:

O(C)c1cc(NC(=O)CCc2[nH]c3c(n2)cccc3)ccc1OC

InChI:

InChI=1/C18H19N3O3/c1-23-15-8-7-12(11-16(15)24-2)19-18(22)10-9-17-20-13-5-3-4-6-14(13)21-17/h3-8,11H,9-10H2,1-2H3,(H,19,22)(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.5449 kcal/mol

Physical Properties
Molecular Weight: 325.368 g/mol	logS: -3.65054	SlogP: 3.15137	Reactive groups: 0

Topological Properties
Globularity: 0.012371	Sterimol/B1: 1.969	Sterimol/B2: 2.74124	Sterimol/B3: 3.1134
Sterimol/B4: 7.56397	Sterimol/L: 19.8181

Surface and Volume Properties
Accessible surface: 603.463	Positive charged surface: 437.673	Negative charged surface: 165.79	Volume: 311.5
Hydrophobic surface: 500.771	Hydrophilic surface: 102.692

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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.