MMsINC Database Search


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

MMsINC code: MMs00768455

Type: Neutral
Formula: C₁₆H₂₃N₃O₃

SMILES:

O=C1Nc2c(NC1CC(=O)NCCCOC(C)C)cccc2

InChI:

InChI=1/C16H23N3O3/c1-11(2)22-9-5-8-17-15(20)10-14-16(21)19-13-7-4-3-6-12(13)18-14/h3-4,6-7,11,14,18H,5,8-10H2,1-2H3,(H,17,20)(H,19,21)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.5878 kcal/mol

Physical Properties
Molecular Weight: 305.378 g/mol	logS: -2.58559	SlogP: 1.7406	Reactive groups: 0

Topological Properties
Globularity: 0.0420142	Sterimol/B1: 2.48289	Sterimol/B2: 4.34623	Sterimol/B3: 4.72598
Sterimol/B4: 5.71906	Sterimol/L: 18.033

Surface and Volume Properties
Accessible surface: 596.218	Positive charged surface: 416.46	Negative charged surface: 179.759	Volume: 301.875
Hydrophobic surface: 421.721	Hydrophilic surface: 174.497

Pharmacophoric Properties
Hydrogen bond donors: 3	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.