MMsINC Database Search


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

MMsINC code: MMs03351106

Type: Neutral
Formula: C₂₂H₂₅N₃O₃

SMILES:

OC=1N(c2c(cccc2)C(=O)C=1C(=O)Nc1ncccc1C)CCCCCC

InChI:

InChI=1/C22H25N3O3/c1-3-4-5-8-14-25-17-12-7-6-11-16(17)19(26)18(22(25)28)21(27)24-20-15(2)10-9-13-23-20/h6-7,9-13,28H,3-5,8,14H2,1-2H3,(H,23,24,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.7704 kcal/mol

Physical Properties
Molecular Weight: 379.46 g/mol	logS: -5.29615	SlogP: 4.38132	Reactive groups: 1

Topological Properties
Globularity: 0.0782853	Sterimol/B1: 2.18831	Sterimol/B2: 3.48993	Sterimol/B3: 4.44403
Sterimol/B4: 11.1755	Sterimol/L: 17.6347

Surface and Volume Properties
Accessible surface: 681.551	Positive charged surface: 452.554	Negative charged surface: 228.996	Volume: 374.625
Hydrophobic surface: 549.204	Hydrophilic surface: 132.347

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.