MMsINC Database Search


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

MMsINC code: MMs03831436

Type: Neutral
Formula: C₂₁H₂₅N₃O₂

SMILES:

O=C(N\N=C(/CCCC)\c1ccccc1)c1ccc(NC(=O)CC)cc1

InChI:

InChI=1/C21H25N3O2/c1-3-5-11-19(16-9-7-6-8-10-16)23-24-21(26)17-12-14-18(15-13-17)22-20(25)4-2/h6-10,12-15H,3-5,11H2,1-2H3,(H,22,25)(H,24,26)/b23-19-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.252 kcal/mol

Physical Properties
Molecular Weight: 351.45 g/mol	logS: -5.48774	SlogP: 4.3594	Reactive groups: 0

Topological Properties
Globularity: 0.0345291	Sterimol/B1: 2.24619	Sterimol/B2: 3.19395	Sterimol/B3: 4.61623
Sterimol/B4: 7.4802	Sterimol/L: 21.23

Surface and Volume Properties
Accessible surface: 671.186	Positive charged surface: 427.215	Negative charged surface: 243.971	Volume: 357.625
Hydrophobic surface: 524.481	Hydrophilic surface: 146.705

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.