MMsINC Database Search


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

MMsINC code: MMs01066923

Type: Neutral
Formula: C₁₆H₂₁N₃O₂

SMILES:

O(CCCNC(=O)c1[nH]nc(c1)-c1cc(C)c(cc1)C)C

InChI:

InChI=1/C16H21N3O2/c1-11-5-6-13(9-12(11)2)14-10-15(19-18-14)16(20)17-7-4-8-21-3/h5-6,9-10H,4,7-8H2,1-3H3,(H,17,20)(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.5208 kcal/mol

Physical Properties
Molecular Weight: 287.363 g/mol	logS: -3.8074	SlogP: 2.45984	Reactive groups: 0

Topological Properties
Globularity: 0.00739367	Sterimol/B1: 2.45595	Sterimol/B2: 2.51005	Sterimol/B3: 3.35366
Sterimol/B4: 4.99182	Sterimol/L: 20.5837

Surface and Volume Properties
Accessible surface: 587.985	Positive charged surface: 404.294	Negative charged surface: 183.692	Volume: 289.25
Hydrophobic surface: 466.783	Hydrophilic surface: 121.202

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.