MMsINC Database Search


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

MMsINC code: MMs03023999

Type: Neutral
Formula: C₂₂H₂₉N₃O₂

SMILES:

O(C)c1ccc(-n2nc(c3CCCCc23)C(=O)CCN2CCCCC2)cc1

InChI:

InChI=1/C22H29N3O2/c1-27-18-11-9-17(10-12-18)25-20-8-4-3-7-19(20)22(23-25)21(26)13-16-24-14-5-2-6-15-24/h9-12H,2-8,13-16H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.8117 kcal/mol

Physical Properties
Molecular Weight: 367.493 g/mol	logS: -3.66977	SlogP: 3.81834	Reactive groups: 0

Topological Properties
Globularity: 0.0410502	Sterimol/B1: 2.21136	Sterimol/B2: 2.65708	Sterimol/B3: 3.73185
Sterimol/B4: 11.8951	Sterimol/L: 17.18

Surface and Volume Properties
Accessible surface: 677.715	Positive charged surface: 527.452	Negative charged surface: 150.263	Volume: 375.375
Hydrophobic surface: 621.441	Hydrophilic surface: 56.274

Pharmacophoric Properties
Hydrogen bond donors: 0	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

MMs03024000
PUBCHEM-ZINC03620225