MMsINC Database Search


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

MMsINC code: MMs03638297

Type: Neutral
Formula: C₁₉H₂₇N₃O₂

SMILES:

O=C(N1CC(CCC1)C)c1nc(ccc1)C(=O)N1CC(CCC1)C

InChI:

InChI=1/C19H27N3O2/c1-14-6-4-10-21(12-14)18(23)16-8-3-9-17(20-16)19(24)22-11-5-7-15(2)13-22/h3,8-9,14-15H,4-7,10-13H2,1-2H3/t14-,15+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=152.756 kcal/mol

Physical Properties
Molecular Weight: 329.444 g/mol	logS: -2.4247	SlogP: 2.8258	Reactive groups: 0

Topological Properties
Globularity: 0.0518238	Sterimol/B1: 2.76549	Sterimol/B2: 4.00742	Sterimol/B3: 4.11176
Sterimol/B4: 6.86139	Sterimol/L: 16.6242

Surface and Volume Properties
Accessible surface: 591.498	Positive charged surface: 431.728	Negative charged surface: 159.77	Volume: 333.25
Hydrophobic surface: 473.21	Hydrophilic surface: 118.288

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.