MMsINC Database Search


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

MMsINC code: MMs02611059

Type: Neutral
Formula: C₁₇H₂₁N₃O₂

SMILES:

O1C(CN(CC1C)c1ncc(cn1)-c1ccc(OC)cc1)C

InChI:

InChI=1/C17H21N3O2/c1-12-10-20(11-13(2)22-12)17-18-8-15(9-19-17)14-4-6-16(21-3)7-5-14/h4-9,12-13H,10-11H2,1-3H3/t12-,13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=122.093 kcal/mol

Physical Properties
Molecular Weight: 299.374 g/mol	logS: -4.23955	SlogP: 2.7658	Reactive groups: 0

Topological Properties
Globularity: 0.0356609	Sterimol/B1: 1.969	Sterimol/B2: 2.43482	Sterimol/B3: 4.87527
Sterimol/B4: 5.98389	Sterimol/L: 18.1333

Surface and Volume Properties
Accessible surface: 557.802	Positive charged surface: 415.811	Negative charged surface: 131.459	Volume: 299.75
Hydrophobic surface: 467.971	Hydrophilic surface: 89.831

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.