MMsINC Database Search


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

MMsINC code: MMs03470646

Type: Neutral
Formula: C₁₈H₁₉N₃O₂

SMILES:

OCC(n1cc(nc1)C(=O)N)CCc1c2c(ccc1)cccc2

InChI:

InChI=1/C18H19N3O2/c19-18(23)17-10-21(12-20-17)15(11-22)9-8-14-6-3-5-13-4-1-2-7-16(13)14/h1-7,10,12,15,22H,8-9,11H2,(H2,19,23)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.4095 kcal/mol

Physical Properties
Molecular Weight: 309.369 g/mol	logS: -3.99463	SlogP: 2.39687	Reactive groups: 0

Topological Properties
Globularity: 0.150787	Sterimol/B1: 2.33457	Sterimol/B2: 2.60737	Sterimol/B3: 5.21466
Sterimol/B4: 8.65056	Sterimol/L: 14.2355

Surface and Volume Properties
Accessible surface: 550.741	Positive charged surface: 345.699	Negative charged surface: 196.758	Volume: 303.375
Hydrophobic surface: 366.206	Hydrophilic surface: 184.535

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.